 

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


          programm execution  on    02/12/2025    at   11:15:33

          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  2.50774438782917  2.85148787326445
                    2  2.52464905249644  2.87070970724970


 *******************************************************************************
                                 <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   2.46782   2.50774    721   2.85149   0.020643544
           2    714   2.48430   2.52465    721   2.87071   0.020652875

          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 2.8515  1   4                     1    1   1
                                               1 Al     3 0.33
                                               2 Ti     4 0.18
                                               3 V      5 0.23
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8707  1   4                     2    1   2
                                               5 Al     3 0.17
                                               6 Ti     4 0.32
                                               7 V      5 0.27
                                               8 Cr     6 0.24
   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   2.5077  2.8515   1  0.325   1
     2  Ti_1    4   4  18   1   2.5077  2.8515   1  0.183   1
     3  V_1     4   5  18   1   2.5077  2.8515   1  0.234   1
     4  Cr_1    4   6  18   1   2.5077  2.8515   1  0.258   1
     5  Al_2    4   3  10   2   2.5246  2.8707   1  0.175   2
     6  Ti_2    4   4  18   2   2.5246  2.8707   1  0.317   2
     7  V_2     4   5  18   2   2.5246  2.8707   1  0.266   2
     8  Cr_2    4   6  18   2   2.5246  2.8707   1  0.242   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_eta0.3.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.3.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     :     -0.0954     -0.0471      0.0000
     type  2 Ti_1     :      0.1657      0.2140      0.0000
     type  3 V_1      :      0.0692      0.1175      0.0000
     type  4 Cr_1     :     -0.2451     -0.1968      0.6000
     type  5 Al_2     :     -0.1394     -0.0911      0.0000
     type  6 Ti_2     :      0.1216      0.1698      0.0000
     type  7 V_2      :      0.0244      0.0727      0.0000
     type  8 Cr_2     :     -0.2870     -0.2388      0.6000
     sum              :     -0.0965      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  13.04712   0.04712   0.00000    1  -0.00057   0.00040
       2   721  22  21.78600  -0.21400   0.00000    1  -0.00057   0.00040
       3   721  23  22.88252  -0.11748   0.00000    1  -0.00057   0.00040
       4   721  24  24.19685   0.19685   0.00000    1  -0.00057   0.00040
       5   721  13  13.09110   0.09110  -0.00000    2   0.00057  -0.00040
       6   721  22  21.83016  -0.16984  -0.00000    2   0.00057  -0.00040
       7   721  23  22.92732  -0.07268  -0.00000    2   0.00057  -0.00040
       8   721  24  24.23877   0.23877   0.00000    2   0.00057  -0.00040

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722497
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.687

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.265239     2     2    core     -
          Al     1  13   2  s  1/2      -6.620331     2     4    core     -
          Al     1  13   2  p  1/2      -3.865491
          Al     1  13   2  p  3/2      -3.833210     6    10    core     -

          Ti     2  22   1  s  1/2    -355.686891     2     2    core     -
          Ti     2  22   2  s  1/2     -38.180784     2     4    core     -
          Ti     2  22   2  p  1/2     -31.738296
          Ti     2  22   2  p  3/2     -31.315211     6    10    core     -
          Ti     2  22   3  s  1/2      -3.441702     2    12    core     -
          Ti     2  22   3  p  1/2      -1.760453
          Ti     2  22   3  p  3/2      -1.712647     6    18    core     -

          V      3  23   1  s  1/2    -392.036958     2     2    core     -
          V      3  23   2  s  1/2     -42.972781     2     4    core     -
          V      3  23   2  p  1/2     -36.098902
          V      3  23   2  p  3/2     -35.578519     6    10    core     -
          V      3  23   3  s  1/2      -3.961523     2    12    core     -
          V      3  23   3  p  1/2      -2.110004
          V      3  23   3  p  3/2      -2.049205     6    18    core     -

          Cr     4  24   1  s  1/2    -429.778956     2     2    core     -
          Cr     4  24   2  s  1/2     -47.566554     2     4    core     -
          Cr     4  24   2  p  1/2     -40.260404
          Cr     4  24   2  p  3/2     -39.626431     6    10    core     -
          Cr     4  24   3  s  1/2      -4.090669     2    12    core     -
          Cr     4  24   3  p  1/2      -2.074763
          Cr     4  24   3  p  3/2      -2.000190     6    18    core     -

          Al     5  13   1  s  1/2    -109.240882     2     2    core     -
          Al     5  13   2  s  1/2      -6.595541     2     4    core     -
          Al     5  13   2  p  1/2      -3.840704
          Al     5  13   2  p  3/2      -3.808420     6    10    core     -

          Ti     6  22   1  s  1/2    -355.662640     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156407     2     4    core     -
          Ti     6  22   2  p  1/2     -31.713945
          Ti     6  22   2  p  3/2     -31.290858     6    10    core     -
          Ti     6  22   3  s  1/2      -3.416317     2    12    core     -
          Ti     6  22   3  p  1/2      -1.734966
          Ti     6  22   3  p  3/2      -1.687150     6    18    core     -

          V      7  23   1  s  1/2    -392.012294     2     2    core     -
          V      7  23   2  s  1/2     -42.948011     2     4    core     -
          V      7  23   2  p  1/2     -36.074153
          V      7  23   2  p  3/2     -35.553768     6    10    core     -
          V      7  23   3  s  1/2      -3.935846     2    12    core     -
          V      7  23   3  p  1/2      -2.084207
          V      7  23   3  p  3/2      -2.023394     6    18    core     -

          Cr     8  24   1  s  1/2    -429.756279     2     2    core     -
          Cr     8  24   2  s  1/2     -47.543780     2     4    core     -
          Cr     8  24   2  p  1/2     -40.237651
          Cr     8  24   2  p  3/2     -39.603676     6    10    core     -
          Cr     8  24   3  s  1/2      -4.067088     2    12    core     -
          Cr     8  24   3  p  1/2      -2.051051
          Cr     8  24   3  p  3/2      -1.976460     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.744323 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    -109.26523877      -345264.389    -0.997
   1   1s1/2  1/2  -1   1    -109.26523877       345264.389     0.997
                                                      0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.62033109       -23313.121    -1.000
   1   2s1/2  1/2  -1   1      -6.62033109        23313.121     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  19      -3.83321037        -3539.026    -1.000
   1   2p3/2 -1/2  -2   1      -3.83321037        -1179.675    -0.333
   1   2p1/2 -1/2   1   4      -3.86549060        -5997.192     0.333
   1   2p3/2  1/2  -2   1      -3.83321037         1179.675     0.333
   1   2p1/2  1/2   1   1      -3.86549060         5997.192    -0.333
   1   2p3/2  3/2  -2   1      -3.83321037         3539.026     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    -355.68689084     -1761376.213    -0.992
   2   1s1/2  1/2  -1   1    -355.68689084      1761376.213     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.18078444      -154137.685    -0.999
   2   2s1/2  1/2  -1   1     -38.18078444       154137.685     0.999
                                                      0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.31521078       -25850.674    -0.998
   2   2p3/2 -1/2  -2   1     -31.31521078        -8616.891    -0.333
   2   2p1/2 -1/2   1   4     -31.73829617       -45075.620     0.332
   2   2p3/2  1/2  -2   1     -31.31521078         8616.891     0.333
   2   2p1/2  1/2   1   1     -31.73829617        45075.620    -0.332
   2   2p3/2  3/2  -2   1     -31.31521078        25850.674     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.44170195       -21130.030    -1.000
   2   3s1/2  1/2  -1   1      -3.44170195        21130.030     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  13      -1.71264650        -2947.822    -1.000
   2   3p3/2 -1/2  -2   1      -1.71264650         -982.607    -0.333
   2   3p1/2 -1/2   1   4      -1.76045263        -5155.094     0.333
   2   3p3/2  1/2  -2   1      -1.71264650          982.607     0.333
   2   3p1/2  1/2   1   1      -1.76045263         5155.094    -0.333
   2   3p3/2  3/2  -2   1      -1.71264650         2947.822     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    -392.03695792     -2023761.298    -0.991
   3   1s1/2  1/2  -1   1    -392.03695792      2023761.298     0.991
                                                      0.000     0.000

   3   2s1/2 -1/2  -1   7     -42.97278139      -180159.247    -0.998
   3   2s1/2  1/2  -1   1     -42.97278139       180159.247     0.998
                                                      0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.57851862       -30280.162    -0.998
   3   2p3/2 -1/2  -2   1     -35.57851862       -10093.387    -0.333
   3   2p1/2 -1/2   1   4     -36.09890157       -53020.932     0.332
   3   2p3/2  1/2  -2   1     -35.57851862        10093.387     0.333
   3   2p1/2  1/2   1   1     -36.09890157        53020.932    -0.332
   3   2p3/2  3/2  -2   1     -35.57851862        30280.162     0.998
                                                      0.000     0.000

   3   3s1/2 -1/2  -1  10      -3.96152334       -25216.993    -1.000
   3   3s1/2  1/2  -1   1      -3.96152334        25216.993     1.000
                                                      0.000    -0.000

   3   3p3/2 -3/2  -2  14      -2.04920532        -3562.293    -1.000
   3   3p3/2 -1/2  -2   1      -2.04920532        -1187.431    -0.333
   3   3p1/2 -1/2   1   4      -2.11000375        -6258.518     0.333
   3   3p3/2  1/2  -2   1      -2.04920532         1187.431     0.333
   3   3p1/2  1/2   1   1      -2.11000375         6258.518    -0.333
   3   3p3/2  3/2  -2   1      -2.04920532         3562.293     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    -429.77882512     -2312263.171    -0.990
   4   1s1/2  1/2  -1   2    -429.77908615      2312259.853     0.990
                                                     -3.317     0.000

   4   2s1/2 -1/2  -1   7     -47.55835431      -209199.759    -0.998
   4   2s1/2  1/2  -1   3     -47.57475446       209110.320     0.998
                                                    -89.439     0.000

   4   2p3/2 -3/2  -2   9     -39.61996798       -35211.626    -0.998
   4   2p3/2 -1/2  -2   4     -39.62422064       -11540.016    -0.350
   4   2p1/2 -1/2   1   5     -40.26257043       -62101.536     0.349
   4   2p3/2  1/2  -2   3     -39.62852938        11941.387     0.315
   4   2p1/2  1/2   1   3     -40.25835443        61715.519    -0.314
   4   2p3/2  3/2  -2   3     -39.63289651        35196.500     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.07125556       -29421.155    -1.000
   4   3s1/2  1/2  -1   3      -4.11008274        29456.355     1.000
                                                     35.200    -0.000

   4   3p3/2 -3/2  -2  15      -1.98130446        -4162.268    -1.000
   4   3p3/2 -1/2  -2   4      -1.99038687        -1139.819    -0.665
   4   3p1/2 -1/2   1   5      -2.08459628        -7613.742     0.665
   4   3p3/2  1/2  -2   4      -2.00171750         2404.859    -0.182
   4   3p1/2  1/2   1   4      -2.07321227         6340.504     0.182
   4   3p3/2  3/2  -2   3      -2.01907907         4170.550     1.000
                                                      0.082    -0.000

  ---------------------------------------------------------
                                                    -57.245
                                      (S)           -57.556
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006017

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.24088168      -345264.452    -0.997
   5   1s1/2  1/2  -1   1    -109.24088168       345264.452     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.59554086       -23314.784    -1.000
   5   2s1/2  1/2  -1   1      -6.59554086        23314.784     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.80842049        -3539.392    -1.000
   5   2p3/2 -1/2  -2   1      -3.80842049        -1179.797    -0.333
   5   2p1/2 -1/2   1   4      -3.84070436        -5997.804     0.333
   5   2p3/2  1/2  -2   1      -3.80842049         1179.797     0.333
   5   2p1/2  1/2   1   1      -3.84070436         5997.804    -0.333
   5   2p3/2  3/2  -2   1      -3.80842049         3539.392     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    -355.66263964     -1761376.259    -0.992
   6   1s1/2  1/2  -1   1    -355.66263964      1761376.259     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.15640694      -154138.309    -0.999
   6   2s1/2  1/2  -1   1     -38.15640694       154138.309     0.999
                                                     -0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29085760       -25850.785    -0.998
   6   2p3/2 -1/2  -2   1     -31.29085760        -8616.928    -0.333
   6   2p1/2 -1/2   1   4     -31.71394490       -45075.808     0.332
   6   2p3/2  1/2  -2   1     -31.29085760         8616.928     0.333
   6   2p1/2  1/2   1   1     -31.71394490        45075.808    -0.332
   6   2p3/2  3/2  -2   1     -31.29085760        25850.785     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.41631731       -21133.205    -1.000
   6   3s1/2  1/2  -1   1      -3.41631731        21133.205     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.68714986        -2947.892    -1.000
   6   3p3/2 -1/2  -2   1      -1.68714986         -982.631    -0.333
   6   3p1/2 -1/2   1   4      -1.73496638        -5155.288     0.333
   6   3p3/2  1/2  -2   1      -1.68714986          982.631     0.333
   6   3p1/2  1/2   1   1      -1.73496638         5155.288    -0.333
   6   3p3/2  3/2  -2   1      -1.68714986         2947.892     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    -392.01229378     -2023761.345    -0.991
   7   1s1/2  1/2  -1   1    -392.01229378      2023761.345     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -42.94801057      -180159.803    -0.998
   7   2s1/2  1/2  -1   1     -42.94801057       180159.803     0.998
                                                      0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.55376795       -30280.258    -0.998
   7   2p3/2 -1/2  -2   1     -35.55376795       -10093.419    -0.333
   7   2p1/2 -1/2   1   4     -36.07415265       -53021.097     0.332
   7   2p3/2  1/2  -2   1     -35.55376795        10093.419     0.333
   7   2p1/2  1/2   1   1     -36.07415265        53021.097    -0.332
   7   2p3/2  3/2  -2   1     -35.55376795        30280.258     0.998
                                                     -0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.93584626       -25220.682    -1.000
   7   3s1/2  1/2  -1   1      -3.93584626        25220.682     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.02339372        -3562.734    -1.000
   7   3p3/2 -1/2  -2   1      -2.02339372        -1187.578    -0.333
   7   3p1/2 -1/2   1   4      -2.08420688        -6259.327     0.333
   7   3p3/2  1/2  -2   1      -2.02339372         1187.578     0.333
   7   3p1/2  1/2   1   1      -2.08420688         6259.327    -0.333
   7   3p3/2  3/2  -2   1      -2.02339372         3562.734     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    -429.75614888     -2312263.212    -0.990
   8   1s1/2  1/2  -1   2    -429.75640939      2312259.902     0.990
                                                     -3.311     0.000

   8   2s1/2 -1/2  -1   7     -47.53559710      -209200.176    -0.998
   8   2s1/2  1/2  -1   3     -47.55196507       209110.912     0.998
                                                    -89.264     0.000

   8   2p3/2 -3/2  -2   9     -39.59722529       -35211.699    -0.998
   8   2p3/2 -1/2  -2   4     -39.60146970       -11540.415    -0.350
   8   2p1/2 -1/2   1   5     -40.23981234       -62101.330     0.349
   8   2p3/2  1/2  -2   3     -39.60576998        11940.998     0.315
   8   2p1/2  1/2   1   3     -40.23560461        61716.072    -0.314
   8   2p3/2  3/2  -2   3     -39.61012842        35196.602     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.04770969       -29425.131    -1.000
   8   3s1/2  1/2  -1   3      -4.08646743        29460.217     1.000
                                                     35.085    -0.000

   8   3p3/2 -3/2  -2  15      -1.95760646        -4162.933    -1.000
   8   3p3/2 -1/2  -2   4      -1.96667875        -1140.014    -0.665
   8   3p1/2 -1/2   1   5      -2.06086190        -7614.915     0.665
   8   3p3/2  1/2  -2   4      -1.97799426         2402.618    -0.181
   8   3p1/2  1/2   1   4      -2.04949320         6344.129     0.181
   8   3p3/2  3/2  -2   3      -1.99531625         4171.192     1.000
                                                      0.078    -0.000

  ---------------------------------------------------------
                                                    -57.184
                                      (S)           -57.489
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005711


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0384521090
                  INT       -0.0384521090     RAT   1.0000000000
 IT   1  spin     DNS        0.0000105321
                  INT        0.0000105321     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014192
                  INT        0.0000014192     RAT   1.0000000000
 IT   2  charge   DNS       -0.0154588004
                  INT       -0.0154588004     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004591737
                  INT       -0.0004591737     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000205097
                  INT        0.0000205097     RAT   1.0000000000
 IT   3  charge   DNS       -0.0125200528
                  INT       -0.0125200528     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006712483
                  INT       -0.0006712483     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000138535
                  INT        0.0000138535     RAT   1.0000000000
 IT   4  charge   DNS       -0.0749017193
                  INT       -0.0749017193     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009571524
                  INT       -0.0009571524     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060022
                  INT        0.0000060022     RAT   1.0000000000
 IT   5  charge   DNS       -0.0391574949
                  INT       -0.0391574949     RAT   1.0000000000
 IT   5  spin     DNS        0.0001004129
                  INT        0.0001004129     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000013635
                  INT        0.0000013635     RAT   0.9999999999
 IT   6  charge   DNS       -0.0543899281
                  INT       -0.0543899281     RAT   1.0000000000
 IT   6  spin     DNS        0.0011568597
                  INT        0.0011568597     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000235608
                  INT        0.0000235608     RAT   1.0000000000
 IT   7  charge   DNS       -0.0405277565
                  INT       -0.0405277565     RAT   1.0000000000
 IT   7  spin     DNS        0.0016127885
                  INT        0.0016127885     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000452036
                  INT        0.0000452036     RAT   1.0000000000
 IT   8  charge   DNS       -0.0729996781
                  INT       -0.0729996781     RAT   1.0000000000
 IT   8  spin     DNS       -0.0015368522
                  INT       -0.0015368522     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000127434
                  INT        0.0000127434     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.7604402417
 <SCF>:     TOTDOSEF    24.3271339522  TOTDOSEFX   24.3271339522

 <CHRDNS>:  TOTNOS       8.7604402417  DQ          -0.2395597583
 <CHRDNS>:  TOTDOS      24.3271339522  TOTDOSX     24.3271339522


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.23955976 els.
 E_F CORRECTION      0.00984743
 NEW FERMI ENERGY    0.75417020


  33 E= 0.7542 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   1.0241   -0.0020  -0.0010   0.00000  0.00000    -3.12 s      0.00
  p    1.5445   1.5116   -0.0250   0.0013  -0.00003  0.00001    -0.01 ns    -0.00
  d    1.6865   0.3712    0.0153   0.0022  -0.00001  0.00001    -0.02 cor    0.00
  f    0.3737   0.0690    0.0036   0.0004  -0.00003  0.00000   -0.01
 sum   3.7984   2.9760   -0.0081   0.0030  -0.00007  0.00003    -3.15 v+c   -3.15
 E_band         1.39485105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   0.6358   -0.0028  -0.0002   0.00000  0.00000    -1.68 s      0.00
  p    1.6779   0.8512   -0.0246   0.0028   0.00019  0.00001    -0.01 ns    -0.00
  d   10.6936   4.7748   -0.1287  -0.0047  -0.00466  0.00011     0.02 cor    0.00
  f    0.4341   0.0833    0.0040   0.0005  -0.00005  0.00000   -0.01
 sum  12.9812   6.3451   -0.1521  -0.0015  -0.00452  0.00013    -1.68 v+c   -1.68
 E_band         3.71589805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1768   0.6758   -0.0027  -0.0003   0.00000  0.00000    -2.28 s      0.00
  p    1.6281   0.9114   -0.0248   0.0027   0.00015  0.00001    -0.01 ns    -0.00
  d   12.0258   5.5006   -0.1151  -0.0082  -0.00709  0.00008     0.03 cor    0.00
  f    0.4139   0.0789    0.0039   0.0005  -0.00004  0.00000   -0.01
 sum  14.2446   7.1668   -0.1388  -0.0053  -0.00699  0.00010    -2.26 v+c   -2.26
 E_band         4.20164363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2159   0.5557   -0.0052   0.0054   0.00000 -0.00000    28.64 s    -57.56
  p    1.8375   0.6898   -0.0276   0.0110   0.00049 -0.00005    -0.18 ns     0.31
  d    6.5945   0.9801    0.6092   0.0681  -0.02031 -0.00114    -0.56 cor  -57.25
  f    0.3412   0.0661    0.0047   0.0007  -0.00003  0.00001   -0.01
 sum   8.9891   2.2916    0.5811   0.0852  -0.01985 -0.00119    27.90 v+c  -29.35
 E_band         1.32692808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3563   0.9976   -0.0038  -0.0007   0.00000  0.00000    -2.55 s      0.00
  p    1.7747   1.4448   -0.0083   0.0029   0.00016  0.00001    -0.02 ns    -0.00
  d    1.3376   0.3744    0.0097   0.0020   0.00051  0.00002    -0.02 cor   -0.00
  f    0.2515   0.0689    0.0007   0.0003   0.00016  0.00001   -0.00
 sum   3.7201   2.8857   -0.0017   0.0045   0.00083  0.00004    -2.59 v+c   -2.59
 E_band         1.34767140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2859   0.6155   -0.0021   0.0002   0.00000 -0.00000     0.15 s     -0.00
  p    1.6315   0.8310    0.0050   0.0037   0.00034  0.00001    -0.02 ns    -0.00
  d   17.6455   4.2161    0.0688   0.0068   0.00202  0.00019     0.02 cor   -0.00
  f    0.3024   0.0826    0.0010   0.0004   0.00018  0.00001   -0.01
 sum  19.8653   5.7452    0.0728   0.0111   0.00254  0.00021     0.14 v+c    0.14
 E_band         3.36172701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2928   0.6533   -0.0022   0.0001   0.00000  0.00000    -0.47 s     -0.00
  p    1.6262   0.8854    0.0033   0.0037   0.00033  0.00001    -0.02 ns    -0.00
  d   22.6536   4.9971   -0.0278   0.0041   0.00342  0.00035     0.09 cor   -0.00
  f    0.2871   0.0783    0.0009   0.0004   0.00017  0.00001   -0.01
 sum  24.8597   6.6141   -0.0258   0.0082   0.00393  0.00037    -0.41 v+c   -0.41
 E_band         3.91313312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7542 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.3323   0.5318   -0.0026   0.0058   0.00000 -0.00000    29.02 s    -57.49
  p    1.6767   0.6706    0.0130   0.0111   0.00041 -0.00005    -0.18 ns     0.31
  d    3.9646   0.8715    0.2848   0.0508  -0.00670 -0.00074    -0.39 cor  -57.18
  f    0.2444   0.0658    0.0017   0.0006   0.00013  0.00001   -0.01
 sum   6.2181   2.1397    0.2969   0.0684  -0.00616 -0.00079    28.45 v+c  -28.73
 E_band         1.21132585 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.3271   9.0000             0.0445           -0.00027
 E_band         5.09442539 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.975962262717610     
 <SCF>:   QEL    24.345066741928612     
 <SCF>:   QEL    25.166771187020995     
 <SCF>:   QEL    20.291631539474551     
 <SCF>:   QEL    12.885706994695145     
 <SCF>:   QEL    23.745163044133250     
 <SCF>:   QEL    24.614111133971399     
 <SCF>:   QEL    20.139665711143270     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97596  -0.02404   0.00000    1  -0.02793   0.01957
       2   721  22  24.34507   2.34507  -0.00000    1  -0.02793   0.01957
       3   721  23  25.16677   2.16677  -0.00000    1  -0.02793   0.01957
       4   721  24  20.29163  -3.70837   0.00000    1  -0.02793   0.01957
       5   721  13  12.88571  -0.11429   0.00000    2   0.02793  -0.01957
       6   721  22  23.74516   1.74516   0.00000    2   0.02793  -0.01957
       7   721  23  24.61411   1.61411  -0.00000    2   0.02793  -0.01957
       8   721  24  20.13967  -3.86033  -0.00000    2   0.02793  -0.01957

     total energy       -3082.71103348

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758661
 *******************************************************************************

     rms-error for type  1:  V =  3.8874D-01     B =  3.5306D-03
     rms-error for type  2:  V =  3.0012D+01     B =  3.2231D-03
     rms-error for type  3:  V =  2.6930D+01     B =  3.0521D-03
     rms-error for type  4:  V =  4.5996D+01     B =  6.4242D-02
     rms-error for type  5:  V =  2.4246D+00     B =  4.5459D-03
     rms-error for type  6:  V =  2.2304D+01     B =  5.8840D-03
     rms-error for type  7:  V =  1.9677D+01     B =  5.2620D-03
     rms-error for type  8:  V =  4.9526D+01     B =  6.8729D-02
     iter.   1     average:  V =  4.9526D+01     B =  6.8729D-02

     execution time for last iteration        15.505 sec


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


 *******************************************************************************
   1 ERR 0.495E+02 0.687E-01 EF  0.75417  0.00985 D  24.327 M   0.0445  -0.0003
     ETOT      -3082.71103348    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.549

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.273920     2     2    core     -
          Al     1  13   2  s  1/2      -6.628032     2     4    core     -
          Al     1  13   2  p  1/2      -3.873173
          Al     1  13   2  p  3/2      -3.840885     6    10    core     -

          Ti     2  22   1  s  1/2    -355.479559     2     2    core     -
          Ti     2  22   2  s  1/2     -37.978251     2     4    core     -
          Ti     2  22   2  p  1/2     -31.534842
          Ti     2  22   2  p  3/2     -31.111830     6    10    core     -
          Ti     2  22   3  s  1/2      -3.272520     2    12    core     -
          Ti     2  22   3  p  1/2      -1.595941
          Ti     2  22   3  p  3/2      -1.548649     6    18    core     -

          V      3  23   1  s  1/2    -391.843921     2     2    core     -
          V      3  23   2  s  1/2     -42.784160     2     4    core     -
          V      3  23   2  p  1/2     -35.909379
          V      3  23   2  p  3/2     -35.389071     6    10    core     -
          V      3  23   3  s  1/2      -3.803884     2    12    core     -
          V      3  23   3  p  1/2      -1.956022
          V      3  23   3  p  3/2      -1.895718     6    18    core     -

          Cr     4  24   1  s  1/2    -430.191543     2     2    core     -
          Cr     4  24   2  s  1/2     -47.970643     2     4    core     -
          Cr     4  24   2  p  1/2     -40.666660
          Cr     4  24   2  p  3/2     -40.032492     6    10    core     -
          Cr     4  24   3  s  1/2      -4.412316     2    12    core     -
          Cr     4  24   3  p  1/2      -2.388101
          Cr     4  24   3  p  3/2      -2.312165     6    18    core     -

          Al     5  13   1  s  1/2    -109.259608     2     2    core     -
          Al     5  13   2  s  1/2      -6.612515     2     4    core     -
          Al     5  13   2  p  1/2      -3.857698
          Al     5  13   2  p  3/2      -3.825404     6    10    core     -

          Ti     6  22   1  s  1/2    -355.513858     2     2    core     -
          Ti     6  22   2  s  1/2     -38.011131     2     4    core     -
          Ti     6  22   2  p  1/2     -31.568009
          Ti     6  22   2  p  3/2     -31.144974     6    10    core     -
          Ti     6  22   3  s  1/2      -3.294170     2    12    core     -
          Ti     6  22   3  p  1/2      -1.616078
          Ti     6  22   3  p  3/2      -1.568620     6    18    core     -

          V      7  23   1  s  1/2    -391.877858     2     2    core     -
          V      7  23   2  s  1/2     -42.816613     2     4    core     -
          V      7  23   2  p  1/2     -35.942147
          V      7  23   2  p  3/2     -35.421813     6    10    core     -
          V      7  23   3  s  1/2      -3.824859     2    12    core     -
          V      7  23   3  p  1/2      -1.975668
          V      7  23   3  p  3/2      -1.915186     6    18    core     -

          Cr     8  24   1  s  1/2    -430.184964     2     2    core     -
          Cr     8  24   2  s  1/2     -47.963600     2     4    core     -
          Cr     8  24   2  p  1/2     -40.659706
          Cr     8  24   2  p  3/2     -40.025531     6    10    core     -
          Cr     8  24   3  s  1/2      -4.402529     2    12    core     -
          Cr     8  24   3  p  1/2      -2.377990
          Cr     8  24   3  p  3/2      -2.302004     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27392043      -345265.507    -0.997
   1   1s1/2  1/2  -1   2    -109.27391983       345265.505     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.62803242       -23316.664    -1.000
   1   2s1/2  1/2  -1   2      -6.62803195        23316.663     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.84088539        -3539.814    -1.000
   1   2p3/2 -1/2  -2   3      -3.84088526        -1179.951    -0.333
   1   2p1/2 -1/2   1   6      -3.87317283        -5998.497     0.333
   1   2p3/2  1/2  -2   6      -3.84088512         1179.925     0.333
   1   2p1/2  1/2   1   2      -3.87317297         5998.522    -0.333
   1   2p3/2  3/2  -2   2      -3.84088498         3539.814     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    -355.47955815     -1761374.199    -0.992
   2   1s1/2  1/2  -1   2    -355.47955919      1761374.193     0.992
                                                     -0.006     0.000

   2   2s1/2 -1/2  -1   8     -37.97825456      -154113.348    -0.999
   2   2s1/2  1/2  -1   2     -37.97824833       154113.386     0.999
                                                      0.038    -0.000

   2   2p3/2 -3/2  -2  10     -31.11183216       -25846.386    -0.998
   2   2p3/2 -1/2  -2   3     -31.11183068        -8615.539    -0.333
   2   2p1/2 -1/2   1   5     -31.53484088       -45068.264     0.332
   2   2p3/2  1/2  -2   2     -31.11182920         8615.388     0.333
   2   2p1/2  1/2   1   2     -31.53484232        45068.409    -0.332
   2   2p3/2  3/2  -2   2     -31.11182772        25846.393     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27252799       -21007.749    -1.000
   2   3s1/2  1/2  -1   3      -3.27251214        21007.734     1.000
                                                     -0.015     0.000

   2   3p3/2 -3/2  -2  14      -1.54865623        -2918.071    -1.000
   2   3p3/2 -1/2  -2   3      -1.54865129         -972.946    -0.333
   2   3p1/2 -1/2   1   5      -1.59593829        -5104.154     0.333
   2   3p3/2  1/2  -2   3      -1.54864636          972.433     0.334
   2   3p1/2  1/2   1   3      -1.59594325         5104.673    -0.333
   2   3p3/2  3/2  -2   3      -1.54864143         2918.066     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          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    -391.84392071     -2023759.599    -0.991
   3   1s1/2  1/2  -1   1    -391.84392131      2023759.595     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.78416629      -180135.211    -0.998
   3   2s1/2  1/2  -1   2     -42.78415418       180135.279     0.998
                                                      0.068    -0.000

   3   2p3/2 -3/2  -2   9     -35.38907559       -30275.997    -0.998
   3   2p3/2 -1/2  -2   3     -35.38907252       -10092.151    -0.333
   3   2p1/2 -1/2   1   5     -35.90937742       -53013.706     0.332
   3   2p3/2  1/2  -2   7     -35.38906944        10091.851     0.333
   3   2p1/2  1/2   1   2     -35.90938043        53013.993    -0.332
   3   2p3/2  3/2  -2   2     -35.38906637        30276.008     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.80389873       -25099.259    -1.000
   3   3s1/2  1/2  -1   3      -3.80386996        25099.229     1.000
                                                     -0.030     0.000

   3   3p3/2 -3/2  -2  14      -1.89573174        -3534.364    -1.000
   3   3p3/2 -1/2  -2   3      -1.89572260        -1178.572    -0.333
   3   3p1/2 -1/2   1   5      -1.95601751        -6210.326     0.333
   3   3p3/2  1/2  -2   3      -1.89571347         1177.669     0.334
   3   3p1/2  1/2   1   3      -1.95602670         6211.238    -0.333
   3   3p3/2  3/2  -2   3      -1.89570434         3534.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          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    -430.19142218     -2312262.739    -0.990
   4   1s1/2  1/2  -1   2    -430.19166324      2312259.595     0.990
                                                     -3.143     0.000

   4   2s1/2 -1/2  -1   7     -47.96282012      -209262.258    -0.998
   4   2s1/2  1/2  -1   3     -47.97846794       209176.839     0.998
                                                    -85.419     0.000

   4   2p3/2 -3/2  -2   9     -40.02632795       -35221.734    -0.998
   4   2p3/2 -1/2  -2   4     -40.03038639       -11552.244    -0.350
   4   2p1/2 -1/2   1   5     -40.66872312       -62110.886     0.348
   4   2p3/2  1/2  -2   3     -40.03449587        11935.034     0.315
   4   2p1/2  1/2   1   3     -40.66470218        61742.755    -0.314
   4   2p3/2  3/2  -2   3     -40.03865840        35207.292     0.998
                                                      0.218     0.000

   4   3s1/2 -1/2  -1  10      -4.39373647       -29744.210    -1.000
   4   3s1/2  1/2  -1   3      -4.43089542        29777.109     1.000
                                                     32.899    -0.000

   4   3p3/2 -3/2  -2  13      -2.29405122        -4237.194    -1.000
   4   3p3/2 -1/2  -2   4      -2.30291992        -1161.199    -0.652
   4   3p1/2 -1/2   1   5      -2.39737275        -7744.785     0.652
   4   3p3/2  1/2  -2   4      -2.31390839         2369.271    -0.152
   4   3p1/2  1/2   1   4      -2.38633566         6529.210     0.152
   4   3p3/2  3/2  -2   3      -2.33028180         4244.748     1.000
                                                      0.051    -0.000

  ---------------------------------------------------------
                                                    -55.394
                                      (S)           -55.664
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004475

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25960824      -345266.014    -0.997
   5   1s1/2  1/2  -1   1    -109.25960846       345266.010     0.997
                                                     -0.005     0.000

   5   2s1/2 -1/2  -1  12      -6.61251438       -23319.636    -1.000
   5   2s1/2  1/2  -1   2      -6.61251492        23319.636     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.82540345        -3540.497    -1.000
   5   2p3/2 -1/2  -2   3      -3.82540372        -1180.141    -0.333
   5   2p1/2 -1/2   1   6      -3.85769845        -5999.679     0.333
   5   2p3/2  1/2  -2   3      -3.82540399         1180.190     0.333
   5   2p1/2  1/2   1   2      -3.85769818         5999.629    -0.333
   5   2p3/2  3/2  -2   2      -3.82540426         3540.497     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.51385711     -1761374.707    -0.992
   6   1s1/2  1/2  -1   2    -355.51385883      1761374.699     0.992
                                                     -0.009     0.000

   6   2s1/2 -1/2  -1   8     -38.01112838      -154121.293    -0.999
   6   2s1/2  1/2  -1   2     -38.01113406       154121.271     0.999
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2  10     -31.14497173       -25847.757    -0.998
   6   2p3/2 -1/2  -2   3     -31.14497348        -8615.829    -0.333
   6   2p1/2 -1/2   1   5     -31.56801026       -45070.743     0.332
   6   2p3/2  1/2  -2   7     -31.14497522         8616.008     0.333
   6   2p1/2  1/2   1   2     -31.56800854        45070.567    -0.332
   6   2p3/2  3/2  -2   2     -31.14497697        25847.754     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29416198       -21047.983    -1.000
   6   3s1/2  1/2  -1   3      -3.29417854        21047.984     1.000
                                                      0.001     0.000

   6   3p3/2 -3/2  -2  14      -1.56861168        -2927.081    -1.000
   6   3p3/2 -1/2  -2   3      -1.56861732         -975.401    -0.334
   6   3p1/2 -1/2   1   5      -1.61608038        -5120.143     0.333
   6   3p3/2  1/2  -2   3      -1.56862297          975.987     0.333
   6   3p1/2  1/2   1   3      -1.61607474         5119.558    -0.333
   6   3p3/2  3/2  -2   3      -1.56862862         2927.080     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.029
                                      (S)            -0.030
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000028

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.87785752     -2023760.134    -0.991
   7   1s1/2  1/2  -1   2    -391.87785881      2023760.127     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -42.81661191      -180143.955    -0.998
   7   2s1/2  1/2  -1   2     -42.81661484       180143.946     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -35.42181135       -30277.484    -0.998
   7   2p3/2 -1/2  -2   3     -35.42181230       -10092.448    -0.333
   7   2p1/2 -1/2   1   5     -35.94214780       -53016.415     0.332
   7   2p3/2  1/2  -2   6     -35.42181326        10092.541     0.333
   7   2p1/2  1/2   1   2     -35.94214686        53016.323    -0.332
   7   2p3/2  3/2  -2   2     -35.42181421        30277.483     0.998
                                                     -0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82485530       -25142.285    -1.000
   7   3s1/2  1/2  -1   3      -3.82486370        25142.283     1.000
                                                     -0.002     0.000

   7   3p3/2 -3/2  -2  14      -1.91518140        -3544.043    -1.000
   7   3p3/2 -1/2  -2   3      -1.91518434        -1181.202    -0.333
   7   3p1/2 -1/2   1   5      -1.97566991        -6227.544     0.333
   7   3p3/2  1/2  -2   3      -1.91518729         1181.493     0.333
   7   3p1/2  1/2   1   3      -1.97566697         6227.256    -0.333
   7   3p3/2  3/2  -2   3      -1.91519023         3544.041     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000011

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.18484357     -2312263.070    -0.990
   8   1s1/2  1/2  -1   2    -430.18508386      2312259.936     0.990
                                                     -3.133     0.000

   8   2s1/2 -1/2  -1   7     -47.95580128      -209264.390    -0.998
   8   2s1/2  1/2  -1   3     -47.97140035       209179.241     0.998
                                                    -85.149     0.000

   8   2p3/2 -3/2  -2   9     -40.01938619       -35222.110    -0.998
   8   2p3/2 -1/2  -2   4     -40.02343213       -11552.941    -0.349
   8   2p1/2 -1/2   1   5     -40.66176313       -62111.028     0.348
   8   2p3/2  1/2  -2   3     -40.02752879        11934.536     0.315
   8   2p1/2  1/2   1   3     -40.65775473        61744.046    -0.314
   8   2p3/2  3/2  -2   3     -40.03167817        35207.714     0.998
                                                      0.218     0.000

   8   3s1/2 -1/2  -1  10      -4.38400815       -29755.709    -1.000
   8   3s1/2  1/2  -1   3      -4.42105065        29788.484     1.000
                                                     32.775    -0.000

   8   3p3/2 -3/2  -2  13      -2.28394546        -4239.677    -1.000
   8   3p3/2 -1/2  -2   4      -2.29279667        -1161.967    -0.651
   8   3p1/2 -1/2   1   5      -2.38722431        -7749.084     0.651
   8   3p3/2  1/2  -2   4      -2.30375871         2365.952    -0.150
   8   3p1/2  1/2   1   4      -2.37621388         6537.621     0.150
   8   3p3/2  3/2  -2   3      -2.32006537         4247.201     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -55.243
                                      (S)           -55.507
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004183


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0352996408
                  INT       -0.0352996408     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008165368
                  INT       -0.0008165368     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000040878
                  INT        0.0000040878     RAT   1.0000000000
 IT   2  charge   DNS       -0.0339214702
                  INT       -0.0339214702     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011325461
                  INT       -0.0011325461     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002042683
                  INT       -0.0002042683     RAT   1.0000000000
 IT   3  charge   DNS       -0.0276761324
                  INT       -0.0276761324     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021670726
                  INT       -0.0021670726     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001697669
                  INT       -0.0001697669     RAT   1.0000000000
 IT   4  charge   DNS        0.0039324168
                  INT        0.0039324168     RAT   1.0000000000
 IT   4  spin     DNS       -0.0018219731
                  INT       -0.0018219731     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000956830
                  INT        0.0000956830     RAT   1.0000000000
 IT   5  charge   DNS       -0.0349510043
                  INT       -0.0349510043     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006458723
                  INT       -0.0006458723     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106354
                  INT       -0.0000106354     RAT   1.0000000000
 IT   6  charge   DNS       -0.0450265225
                  INT       -0.0450265225     RAT   1.0000000000
 IT   6  spin     DNS       -0.0032592347
                  INT       -0.0032592347     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000805694
                  INT       -0.0000805694     RAT   1.0000000000
 IT   7  charge   DNS       -0.0439026116
                  INT       -0.0439026116     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044664893
                  INT       -0.0044664893     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000547454
                  INT       -0.0000547454     RAT   1.0000000000
 IT   8  charge   DNS       -0.0197465042
                  INT       -0.0197465042     RAT   1.0000000000
 IT   8  spin     DNS        0.0029334202
                  INT        0.0029334202     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002787559
                  INT       -0.0002787559     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9775436723
 <SCF>:     TOTDOSEF    28.4696444723  TOTDOSEFX   28.4696444723

 <CHRDNS>:  TOTNOS       8.9775436723  DQ          -0.0224563277
 <CHRDNS>:  TOTDOS      28.4696444723  TOTDOSX     28.4696444723


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.02245633 els.
 E_F CORRECTION      0.00078878
 NEW FERMI ENERGY    0.75495898


  33 E= 0.7550 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1538   1.0345    0.0040  -0.0023  -0.00000  0.00000    -6.25 s     -0.00
  p    1.2616   1.5728   -0.0339  -0.0089   0.00115  0.00000     0.04 ns    -0.00
  d    1.7207   0.3705   -0.0172   0.0027  -0.00484 -0.00010    -0.03 cor   -0.00
  f    0.3749   0.0653   -0.0094   0.0009  -0.00116  0.00002   -0.01
 sum   3.5111   3.0432   -0.0564  -0.0077  -0.00485 -0.00007    -6.25 v+c   -6.26
 E_band         1.44848289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1646   0.5807   -0.0010  -0.0022   0.00000  0.00000   -11.11 s      0.02
  p    1.9851   0.7648   -0.1795  -0.0023   0.00158 -0.00004    -0.03 ns    -0.00
  d   14.4342   2.5781   -0.5271  -0.0135   0.02157 -0.00116    -0.19 cor    0.02
  f    0.3983   0.0744   -0.0100   0.0009  -0.00110  0.00002   -0.01
 sum  16.9822   3.9981   -0.7176  -0.0171   0.02206 -0.00118   -11.33 v+c  -11.32
 E_band         2.42709514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1622   0.6225   -0.0004  -0.0023   0.00000  0.00000   -11.44 s      0.03
  p    1.8237   0.8307   -0.1503  -0.0033   0.00156 -0.00003    -0.00 ns    -0.00
  d   16.9635   3.0171   -0.6083  -0.0218   0.03332 -0.00089    -0.16 cor    0.03
  f    0.3845   0.0709   -0.0097   0.0009  -0.00109  0.00002   -0.01
 sum  19.3340   4.5413   -0.7686  -0.0266   0.03379 -0.00089   -11.61 v+c  -11.58
 E_band         2.77291628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1569   0.6838   -0.0006   0.0037  -0.00000 -0.00000    24.45 s    -55.66
  p    1.6638   0.9294   -0.1352   0.0059   0.00157 -0.00009    -0.18 ns     0.27
  d   15.2222   4.8068   -1.3343   0.3229   0.10724 -0.00213    -1.99 cor  -55.39
  f    0.3810   0.0694   -0.0078   0.0011  -0.00108  0.00003   -0.01
 sum  17.4239   6.4894   -1.4779   0.3337   0.10773 -0.00219    22.27 v+c  -33.13
 E_band         3.96523437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2132   1.0141    0.0071  -0.0025  -0.00000  0.00000    -6.72 s     -0.00
  p    1.3216   1.5351   -0.0278  -0.0088   0.00088  0.00001     0.04 ns    -0.00
  d    1.8831   0.3854   -0.0654   0.0031  -0.00484 -0.00019    -0.03 cor   -0.00
  f    0.3484   0.0668   -0.0176   0.0010  -0.00114  0.00000   -0.01
 sum   3.7663   3.0014   -0.1038  -0.0072  -0.00510 -0.00017    -6.72 v+c   -6.73
 E_band         1.42430412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   0.5789    0.0005  -0.0022  -0.00000  0.00000   -10.63 s     -0.03
  p    1.8472   0.7931   -0.1409  -0.0026   0.00103 -0.00002     0.00 ns     0.00
  d   12.4657   2.6626   -0.3871  -0.0270   0.01667 -0.00065    -0.05 cor   -0.03
  f    0.3889   0.0764   -0.0190   0.0011  -0.00121  0.00000   -0.01
 sum  14.9003   4.1111   -0.5466  -0.0307   0.01648 -0.00066   -10.69 v+c  -10.72
 E_band         2.45574733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1992   0.6187    0.0011  -0.0023  -0.00000  0.00000   -11.13 s     -0.02
  p    1.7308   0.8539   -0.1197  -0.0035   0.00100 -0.00001     0.02 ns     0.00
  d   15.4896   3.1106   -0.3538  -0.0361   0.01769 -0.00040     0.01 cor   -0.02
  f    0.3731   0.0729   -0.0184   0.0010  -0.00118  0.00000   -0.01
 sum  17.7927   4.6561   -0.4907  -0.0409   0.01752 -0.00041   -11.11 v+c  -11.13
 E_band         2.80238257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7550 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1991   0.6680    0.0010   0.0037  -0.00000 -0.00000    23.55 s    -55.51
  p    1.6381   0.9284   -0.1144   0.0058   0.00108 -0.00007    -0.15 ns     0.26
  d   18.8135   4.4297   -0.1631   0.3617   0.11424 -0.00512    -3.30 cor  -55.24
  f    0.3639   0.0708   -0.0167   0.0013  -0.00113  0.00001   -0.01
 sum  21.0145   6.0969   -0.2932   0.3724   0.11418 -0.00518    20.08 v+c  -35.16
 E_band         3.70582440 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.4696   9.0000             0.1425           -0.00262
 E_band         5.25675350 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.043218485858151     
 <SCF>:   QEL    21.998101723662966     
 <SCF>:   QEL    22.541271761866021     
 <SCF>:   QEL    24.489446328412132     
 <SCF>:   QEL    13.001367691222651     
 <SCF>:   QEL    22.111053236866816     
 <SCF>:   QEL    22.656057090994395     
 <SCF>:   QEL    24.096912509394866     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.04322   0.04322  -0.00000    1   0.03255  -0.02280
       2   721  22  21.99810  -0.00190  -0.00000    1   0.03255  -0.02280
       3   721  23  22.54127  -0.45873  -0.00000    1   0.03255  -0.02280
       4   721  24  24.48945   0.48945  -0.00000    1   0.03255  -0.02280
       5   721  13  13.00137   0.00137  -0.00000    2  -0.03255   0.02280
       6   721  22  22.11105   0.11105  -0.00000    2  -0.03255   0.02280
       7   721  23  22.65606  -0.34394  -0.00000    2  -0.03255   0.02280
       8   721  24  24.09691   0.09691  -0.00000    2  -0.03255   0.02280

     total energy       -3090.14879188

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768256
 *******************************************************************************

     rms-error for type  1:  V =  1.3723D-01     B =  4.2105D-03
     rms-error for type  2:  V =  5.6334D-01     B =  5.2068D-03
     rms-error for type  3:  V =  6.0106D+00     B =  7.3067D-03
     rms-error for type  4:  V =  4.7882D+00     B =  5.1280D-02
     rms-error for type  5:  V =  2.9768D-01     B =  4.1080D-03
     rms-error for type  6:  V =  2.4776D+00     B =  9.3069D-03
     rms-error for type  7:  V =  4.1662D+00     B =  1.0862D-02
     rms-error for type  8:  V =  7.3655D-01     B =  4.0977D-02
     iter.   2     average:  V =  6.0106D+00     B =  5.1280D-02

     execution time for last iteration         9.511 sec


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


 *******************************************************************************
   2 ERR 0.601E+01 0.513E-01 EF  0.75496  0.00079 D  28.470 M   0.1425  -0.0026
     ETOT      -3090.14879188    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.554

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.279215     2     2    core     -
          Al     1  13   2  s  1/2      -6.632920     2     4    core     -
          Al     1  13   2  p  1/2      -3.878018
          Al     1  13   2  p  3/2      -3.845725     6    10    core     -

          Ti     2  22   1  s  1/2    -355.494069     2     2    core     -
          Ti     2  22   2  s  1/2     -37.991981     2     4    core     -
          Ti     2  22   2  p  1/2     -31.548746
          Ti     2  22   2  p  3/2     -31.125719     6    10    core     -
          Ti     2  22   3  s  1/2      -3.279152     2    12    core     -
          Ti     2  22   3  p  1/2      -1.601863
          Ti     2  22   3  p  3/2      -1.554489     6    18    core     -

          V      3  23   1  s  1/2    -391.915074     2     2    core     -
          V      3  23   2  s  1/2     -42.853068     2     4    core     -
          V      3  23   2  p  1/2     -35.978801
          V      3  23   2  p  3/2     -35.458448     6    10    core     -
          V      3  23   3  s  1/2      -3.853591     2    12    core     -
          V      3  23   3  p  1/2      -2.003799
          V      3  23   3  p  3/2      -1.943226     6    18    core     -

          Cr     4  24   1  s  1/2    -430.177348     2     2    core     -
          Cr     4  24   2  s  1/2     -47.959546     2     4    core     -
          Cr     4  24   2  p  1/2     -40.655227
          Cr     4  24   2  p  3/2     -40.021084     6    10    core     -
          Cr     4  24   3  s  1/2      -4.399811     2    12    core     -
          Cr     4  24   3  p  1/2      -2.375317
          Cr     4  24   3  p  3/2      -2.299340     6    18    core     -

          Al     5  13   1  s  1/2    -109.267341     2     2    core     -
          Al     5  13   2  s  1/2      -6.619367     2     4    core     -
          Al     5  13   2  p  1/2      -3.864532
          Al     5  13   2  p  3/2      -3.832231     6    10    core     -

          Ti     6  22   1  s  1/2    -355.516439     2     2    core     -
          Ti     6  22   2  s  1/2     -38.013399     2     4    core     -
          Ti     6  22   2  p  1/2     -31.570374
          Ti     6  22   2  p  3/2     -31.147330     6    10    core     -
          Ti     6  22   3  s  1/2      -3.291454     2    12    core     -
          Ti     6  22   3  p  1/2      -1.612909
          Ti     6  22   3  p  3/2      -1.565399     6    18    core     -

          V      7  23   1  s  1/2    -391.935743     2     2    core     -
          V      7  23   2  s  1/2     -42.872752     2     4    core     -
          V      7  23   2  p  1/2     -35.998708
          V      7  23   2  p  3/2     -35.478337     6    10    core     -
          V      7  23   3  s  1/2      -3.864350     2    12    core     -
          V      7  23   3  p  1/2      -2.013501
          V      7  23   3  p  3/2      -1.952786     6    18    core     -

          Cr     8  24   1  s  1/2    -430.208036     2     2    core     -
          Cr     8  24   2  s  1/2     -47.988878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.684857
          Cr     8  24   2  p  3/2     -40.050687     6    10    core     -
          Cr     8  24   3  s  1/2      -4.419059     2    12    core     -
          Cr     8  24   3  p  1/2      -2.393527
          Cr     8  24   3  p  3/2      -2.317381     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.27921811      -345266.252    -0.997
   1   1s1/2  1/2  -1   2    -109.27921190       345266.259     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.63292378       -23319.054    -1.000
   1   2s1/2  1/2  -1   2      -6.63291653        23319.052     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.84572965        -3540.332    -1.000
   1   2p3/2 -1/2  -2   3      -3.84572678        -1180.374    -0.333
   1   2p1/2 -1/2   1   5      -3.87801649        -5999.113     0.333
   1   2p3/2  1/2  -2   2      -3.84572392         1179.848     0.333
   1   2p1/2  1/2   1   3      -3.87801936         5999.638    -0.333
   1   2p3/2  3/2  -2   2      -3.84572105         3540.333     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    -355.49406935     -1761374.466    -0.992
   2   1s1/2  1/2  -1   2    -355.49406836      1761374.463     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -37.99199065      -154118.742    -0.999
   2   2s1/2  1/2  -1   2     -37.99197064       154118.845     0.999
                                                      0.103    -0.000

   2   2p3/2 -3/2  -2  10     -31.12572730       -25847.272    -0.998
   2   2p3/2 -1/2  -2   3     -31.12572196        -8616.033    -0.333
   2   2p1/2 -1/2   1   5     -31.54874345       -45069.581     0.332
   2   2p3/2  1/2  -2   2     -31.12571663         8615.487     0.333
   2   2p1/2  1/2   1   2     -31.54874868        45070.109    -0.332
   2   2p3/2  3/2  -2   2     -31.12571130        25847.290     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27918001       -21030.058    -1.000
   2   3s1/2  1/2  -1   3      -3.27912416        21030.035     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.55451618        -2922.958    -1.000
   2   3p3/2 -1/2  -2   3      -1.55449793         -975.268    -0.332
   2   3p1/2 -1/2   1   5      -1.60185384        -5111.856     0.332
   2   3p3/2  1/2  -2   3      -1.55447970          973.372     0.334
   2   3p1/2  1/2   1   3      -1.60187211         5113.757    -0.334
   2   3p3/2  3/2  -2   3      -1.55446148         2922.951     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          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    -391.91507467     -2023760.181    -0.991
   3   1s1/2  1/2  -1   2    -391.91507289      2023760.183     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.85308614      -180150.272    -0.998
   3   2s1/2  1/2  -1   2     -42.85304979       180150.462     0.998
                                                      0.191    -0.000

   3   2p3/2 -3/2  -2   9     -35.45846299       -30278.485    -0.998
   3   2p3/2 -1/2  -2   4     -35.45845330       -10093.306    -0.333
   3   2p1/2 -1/2   1   5     -35.97879622       -53017.633     0.332
   3   2p3/2  1/2  -2   3     -35.45844361        10092.361     0.333
   3   2p1/2  1/2   1   3     -35.97880572        53018.546    -0.332
   3   2p3/2  3/2  -2   2     -35.45843392        30278.517     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.85363780       -25166.652    -1.000
   3   3s1/2  1/2  -1   3      -3.85354330        25166.596     1.000
                                                     -0.056     0.000

   3   3p3/2 -3/2  -2  14      -1.94327192        -3549.664    -1.000
   3   3p3/2 -1/2  -2   4      -1.94324100        -1184.749    -0.332
   3   3p1/2 -1/2   1   5      -2.00378305        -6235.497     0.332
   3   3p3/2  1/2  -2   3      -1.94321012         1181.696     0.335
   3   3p1/2  1/2   1   3      -2.00381402         6238.562    -0.334
   3   3p3/2  3/2  -2   3      -1.94317926         3549.651     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (S)             0.138
  *********************************************************


          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    -430.17723426     -2312257.551    -0.990
   4   1s1/2  1/2  -1   2    -430.17746218      2312254.491     0.990
                                                     -3.061     0.000

   4   2s1/2 -1/2  -1   7     -47.95186227      -209257.493    -0.998
   4   2s1/2  1/2  -1   3     -47.96723044       209173.512     0.998
                                                    -83.981     0.000

   4   2p3/2 -3/2  -2   9     -40.01503148       -35220.458    -0.998
   4   2p3/2 -1/2  -2   4     -40.01901708       -11555.143    -0.349
   4   2p1/2 -1/2   1   5     -40.65725201       -62105.686     0.348
   4   2p3/2  1/2  -2   3     -40.02305190        11930.974     0.316
   4   2p1/2  1/2   1   3     -40.65330425        61744.266    -0.315
   4   2p3/2  3/2  -2   3     -40.02713785        35206.261     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.38156368       -29755.425    -1.000
   4   3s1/2  1/2  -1   3      -4.41805888        29787.893     1.000
                                                     32.468    -0.000

   4   3p3/2 -3/2  -2  13      -2.28155180        -4239.572    -1.000
   4   3p3/2 -1/2  -2   4      -2.29030808        -1162.331    -0.648
   4   3p1/2 -1/2   1   5      -2.38437530        -7748.395     0.648
   4   3p3/2  1/2  -2   4      -2.30113377         2347.296    -0.143
   4   3p1/2  1/2   1   4      -2.37350164         6556.025     0.143
   4   3p3/2  3/2  -2   3      -2.31713093         4247.027     1.000
                                                      0.050    -0.000

  ---------------------------------------------------------
                                                    -54.309
                                      (S)           -54.573
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004411

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26734331      -345267.038    -0.997
   5   1s1/2  1/2  -1   2    -109.26733789       345267.042     0.997
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1  12      -6.61937030       -23322.826    -1.000
   5   2s1/2  1/2  -1   2      -6.61936400        23322.825     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.83223422        -3541.208    -1.000
   5   2p3/2 -1/2  -2   3      -3.83223175        -1180.629    -0.333
   5   2p1/2 -1/2   1   5      -3.86453049        -6000.618     0.333
   5   2p3/2  1/2  -2   2      -3.83222929         1180.176     0.333
   5   2p1/2  1/2   1   3      -3.86453296         6001.069    -0.333
   5   2p3/2  3/2  -2   2      -3.83222682         3541.208     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    -355.51643891     -1761374.653    -0.992
   6   1s1/2  1/2  -1   1    -355.51643831      1761374.649     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01340890      -154124.797    -0.999
   6   2s1/2  1/2  -1   2     -38.01338956       154124.900     0.999
                                                      0.103    -0.000

   6   2p3/2 -3/2  -2  10     -31.14733736       -25848.293    -0.998
   6   2p3/2 -1/2  -2   3     -31.14733224        -8616.362    -0.333
   6   2p1/2 -1/2   1   5     -31.57037132       -45071.322     0.332
   6   2p3/2  1/2  -2   3     -31.14732713         8615.839     0.333
   6   2p1/2  1/2   1   2     -31.57037634        45071.828    -0.332
   6   2p3/2  3/2  -2   2     -31.14732202        25848.311     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29148258       -21063.308    -1.000
   6   3s1/2  1/2  -1   3      -3.29142515        21063.300     1.000
                                                     -0.008     0.000

   6   3p3/2 -3/2  -2  14      -1.56542705        -2930.303    -1.000
   6   3p3/2 -1/2  -2   3      -1.56540808         -977.753    -0.332
   6   3p1/2 -1/2   1   5      -1.61289985        -5124.415     0.332
   6   3p3/2  1/2  -2   3      -1.56538913          975.784     0.334
   6   3p1/2  1/2   1   3      -1.61291882         5126.387    -0.334
   6   3p3/2  3/2  -2   3      -1.56537020         2930.300     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.091
  *********************************************************


          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    -391.93574353     -2023760.405    -0.991
   7   1s1/2  1/2  -1   2    -391.93574218      2023760.407     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.87276992      -180156.694    -0.998
   7   2s1/2  1/2  -1   2     -42.87273397       180156.887     0.998
                                                      0.193    -0.000

   7   2p3/2 -3/2  -2   9     -35.47835093       -30279.557    -0.998
   7   2p3/2 -1/2  -2   4     -35.47834140       -10093.656    -0.333
   7   2p1/2 -1/2   1   5     -35.99870364       -53019.461     0.332
   7   2p3/2  1/2  -2   3     -35.47833187        10092.726     0.333
   7   2p1/2  1/2   1   3     -35.99871298        53020.358    -0.332
   7   2p3/2  3/2  -2   2     -35.47832234        30279.589     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86439902       -25200.819    -1.000
   7   3s1/2  1/2  -1   3      -3.86430192        25200.778     1.000
                                                     -0.041     0.000

   7   3p3/2 -3/2  -2  14      -1.95283385        -3557.281    -1.000
   7   3p3/2 -1/2  -2   4      -1.95280192        -1187.338    -0.332
   7   3p1/2 -1/2   1   5      -2.01348470        -6248.532     0.332
   7   3p3/2  1/2  -2   3      -1.95277002         1184.187     0.335
   7   3p1/2  1/2   1   3      -2.01351666         6251.693    -0.334
   7   3p3/2  3/2  -2   3      -1.95273815         3557.271     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.152
                                      (S)             0.153
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000030

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20792237     -2312258.107    -0.990
   8   1s1/2  1/2  -1   2    -430.20815002      2312255.048     0.990
                                                     -3.059     0.000

   8   2s1/2 -1/2  -1   7     -47.98119771      -209265.674    -0.998
   8   2s1/2  1/2  -1   3     -47.99656002       209181.718     0.998
                                                    -83.956     0.000

   8   2p3/2 -3/2  -2   9     -40.04463744       -35221.836    -0.998
   8   2p3/2 -1/2  -2   4     -40.04862142       -11555.676    -0.349
   8   2p1/2 -1/2   1   5     -40.68688060       -62107.967     0.348
   8   2p3/2  1/2  -2   3     -40.05265460        11931.352     0.316
   8   2p1/2  1/2   1   3     -40.68293446        61746.698    -0.315
   8   2p3/2  3/2  -2   3     -40.05673885        35207.643     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.40080789       -29795.397    -1.000
   8   3s1/2  1/2  -1   3      -4.43731035        29827.725     1.000
                                                     32.329    -0.000

   8   3p3/2 -3/2  -2  13      -2.29958327        -4248.617    -1.000
   8   3p3/2 -1/2  -2   4      -2.30834839        -1164.858    -0.648
   8   3p1/2 -1/2   1   5      -2.40258573        -7764.360     0.647
   8   3p3/2  1/2  -2   4      -2.31918276         2350.106    -0.142
   8   3p1/2  1/2   1   4      -2.39170374         6571.748     0.142
   8   3p3/2  3/2  -2   3      -2.33518033         4256.025     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -54.427
                                      (S)           -54.686
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004037


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360971460
                  INT       -0.0360971460     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006932089
                  INT       -0.0006932089     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015031
                  INT        0.0000015031     RAT   1.0000000000
 IT   2  charge   DNS       -0.0341978487
                  INT       -0.0341978487     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020680568
                  INT       -0.0020680568     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002004104
                  INT       -0.0002004104     RAT   1.0000000000
 IT   3  charge   DNS       -0.0165447600
                  INT       -0.0165447600     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041306118
                  INT       -0.0041306118     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000745026
                  INT       -0.0000745026     RAT   1.0000000000
 IT   4  charge   DNS       -0.0082775937
                  INT       -0.0082775937     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007951032
                  INT       -0.0007951032     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000574800
                  INT       -0.0000574800     RAT   1.0000000000
 IT   5  charge   DNS       -0.0356085130
                  INT       -0.0356085130     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006384972
                  INT       -0.0006384972     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000122590
                  INT       -0.0000122590     RAT   1.0000000000
 IT   6  charge   DNS       -0.0463466275
                  INT       -0.0463466275     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026322497
                  INT       -0.0026322497     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001654873
                  INT       -0.0001654873     RAT   1.0000000000
 IT   7  charge   DNS       -0.0337925574
                  INT       -0.0337925574     RAT   1.0000000000
 IT   7  spin     DNS       -0.0046571647
                  INT       -0.0046571647     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001154997
                  INT       -0.0001154997     RAT   1.0000000000
 IT   8  charge   DNS       -0.0188477752
                  INT       -0.0188477752     RAT   1.0000000000
 IT   8  spin     DNS        0.0017960937
                  INT        0.0017960937     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002597759
                  INT       -0.0002597759     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2560937109
 <SCF>:     TOTDOSEF    26.8125767170  TOTDOSEFX   26.8125767170

 <CHRDNS>:  TOTNOS       9.2560937109  DQ           0.2560937109
 <CHRDNS>:  TOTDOS      26.8125767170  TOTDOSX     26.8125767170


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.25609371 els.
 E_F CORRECTION     -0.00955125
 NEW FERMI ENERGY    0.74540773


  33 E= 0.7454 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   1.0295    0.0039  -0.0024  -0.00000  0.00000    -6.41 s      0.01
  p    1.1456   1.5526   -0.0250  -0.0083   0.00114 -0.00000     0.04 ns     0.00
  d    1.7278   0.3613   -0.0062   0.0030  -0.00607 -0.00008    -0.03 cor    0.01
  f    0.3553   0.0649   -0.0093   0.0010  -0.00141  0.00003   -0.01
 sum   3.3776   3.0083   -0.0367  -0.0067  -0.00634 -0.00006    -6.42 v+c   -6.41
 E_band         1.41623119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1520   0.5757   -0.0008  -0.0022   0.00000  0.00000   -10.80 s      0.08
  p    1.6891   0.7504   -0.1371  -0.0012   0.00170 -0.00005    -0.05 ns    -0.00
  d   13.1481   2.4678   -0.5113  -0.0150   0.02991 -0.00131    -0.21 cor    0.08
  f    0.3765   0.0737   -0.0095   0.0010  -0.00140  0.00003   -0.01
 sum  15.3657   3.8675   -0.6587  -0.0174   0.03021 -0.00132   -11.07 v+c  -11.00
 E_band         2.31686067 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1476   0.6321   -0.0000  -0.0023  -0.00000  0.00000   -11.33 s      0.14
  p    1.5169   0.8433   -0.1064  -0.0027   0.00152 -0.00003    -0.01 ns    -0.00
  d   14.5880   3.5529   -0.3047  -0.0345   0.04053 -0.00066    -0.07 cor    0.14
  f    0.3694   0.0712   -0.0095   0.0010  -0.00140  0.00003   -0.01
 sum  16.6219   5.0995   -0.4205  -0.0384   0.04064 -0.00066   -11.43 v+c  -11.29
 E_band         3.07879864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1486   0.6684   -0.0005   0.0035  -0.00000 -0.00000    23.17 s    -54.57
  p    1.4646   0.8946   -0.1074   0.0066   0.00164 -0.00010    -0.19 ns     0.26
  d   15.7687   4.2575   -1.0187   0.3276   0.13601 -0.00533    -3.26 cor  -54.31
  f    0.3572   0.0683   -0.0077   0.0012  -0.00133  0.00003   -0.01
 sum  17.7391   5.8888   -1.1343   0.3390   0.13632 -0.00540    19.71 v+c  -34.60
 E_band         3.57479538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   1.0106    0.0062  -0.0025  -0.00000  0.00000    -6.76 s      0.00
  p    1.1709   1.5197   -0.0261  -0.0078   0.00122 -0.00001     0.03 ns     0.00
  d    1.8314   0.3743   -0.0516   0.0036  -0.00736 -0.00010    -0.04 cor    0.00
  f    0.3286   0.0651   -0.0123   0.0011  -0.00156  0.00003   -0.01
 sum   3.5380   2.9696   -0.0839  -0.0057  -0.00770 -0.00009    -6.78 v+c   -6.78
 E_band         1.39415254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1860   0.5709   -0.0002  -0.0020   0.00000  0.00000    -9.71 s      0.09
  p    1.5718   0.7738   -0.1184  -0.0011   0.00140 -0.00004    -0.04 ns    -0.00
  d   11.7800   2.4782   -0.4011  -0.0163   0.01863 -0.00118    -0.19 cor    0.09
  f    0.3638   0.0740   -0.0133   0.0011  -0.00165  0.00003   -0.01
 sum  13.9016   3.8970   -0.5330  -0.0183   0.01838 -0.00120    -9.95 v+c   -9.86
 E_band         2.30272214 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1846   0.6252    0.0006  -0.0021  -0.00000  0.00000   -10.49 s      0.15
  p    1.4401   0.8609   -0.0943  -0.0024   0.00131 -0.00003    -0.01 ns    -0.00
  d   15.4015   3.5459   -0.2019  -0.0356   0.02782 -0.00077    -0.11 cor    0.15
  f    0.3538   0.0715   -0.0130   0.0011  -0.00163  0.00003   -0.01
 sum  17.3800   5.1035   -0.3086  -0.0390   0.02750 -0.00077   -10.62 v+c  -10.46
 E_band         3.04797900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7454 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1873   0.6643    0.0004   0.0038  -0.00000 -0.00000    23.74 s    -54.69
  p    1.3954   0.9162   -0.0945   0.0068   0.00143 -0.00009    -0.18 ns     0.26
  d   17.8585   4.5052   -0.2782   0.3622   0.14788 -0.00528    -3.41 cor  -54.43
  f    0.3421   0.0688   -0.0113   0.0013  -0.00156  0.00003   -0.01
 sum  19.7834   6.1545   -0.3836   0.3741   0.14775 -0.00534    20.13 v+c  -34.30
 E_band         3.70467022 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.8126   9.0000             0.1465           -0.00370
 E_band         5.20824197 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.008254952553607     
 <SCF>:   QEL    21.867544103067875     
 <SCF>:   QEL    23.099471804878281     
 <SCF>:   QEL    23.888757877519538     
 <SCF>:   QEL    12.969608513303715     
 <SCF>:   QEL    21.896990766223659     
 <SCF>:   QEL    23.103527492307649     
 <SCF>:   QEL    24.154518879369000     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.00825   0.00825  -0.00000    1  -0.02696   0.01889
       2   721  22  21.86754  -0.13246   0.00000    1  -0.02696   0.01889
       3   721  23  23.09947   0.09947   0.00000    1  -0.02696   0.01889
       4   721  24  23.88876  -0.11124  -0.00000    1  -0.02696   0.01889
       5   721  13  12.96961  -0.03039   0.00000    2   0.02696  -0.01889
       6   721  22  21.89699  -0.10301  -0.00000    2   0.02696  -0.01889
       7   721  23  23.10353   0.10353  -0.00000    2   0.02696  -0.01889
       8   721  24  24.15452   0.15452  -0.00000    2   0.02696  -0.01889

     total energy       -3090.24415784

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766147
 *******************************************************************************

     rms-error for type  1:  V =  1.7066D-01     B =  3.4919D-03
     rms-error for type  2:  V =  5.0399D-01     B =  4.7045D-03
     rms-error for type  3:  V =  1.5087D+00     B =  8.7150D-03
     rms-error for type  4:  V =  2.0187D+00     B =  4.1180D-02
     rms-error for type  5:  V =  1.2480D+00     B =  3.2113D-03
     rms-error for type  6:  V =  8.2645D-01     B =  4.7172D-03
     rms-error for type  7:  V =  8.4631D-01     B =  8.4311D-03
     rms-error for type  8:  V =  7.0013D-01     B =  3.8813D-02
     iter.   3     average:  V =  2.0187D+00     B =  4.1180D-02

     execution time for last iteration        10.999 sec


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


 *******************************************************************************
   3 ERR 0.202E+01 0.412E-01 EF  0.74541 -0.00955 D  26.813 M   0.1465  -0.0037
     ETOT      -3090.24415784    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.564

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.283303     2     2    core     -
          Al     1  13   2  s  1/2      -6.636626     2     4    core     -
          Al     1  13   2  p  1/2      -3.881691
          Al     1  13   2  p  3/2      -3.849395     6    10    core     -

          Ti     2  22   1  s  1/2    -355.511147     2     2    core     -
          Ti     2  22   2  s  1/2     -38.008414     2     4    core     -
          Ti     2  22   2  p  1/2     -31.565331
          Ti     2  22   2  p  3/2     -31.142291     6    10    core     -
          Ti     2  22   3  s  1/2      -3.289017     2    12    core     -
          Ti     2  22   3  p  1/2      -1.611015
          Ti     2  22   3  p  3/2      -1.563560     6    18    core     -

          V      3  23   1  s  1/2    -391.927643     2     2    core     -
          V      3  23   2  s  1/2     -42.865139     2     4    core     -
          V      3  23   2  p  1/2     -35.991024
          V      3  23   2  p  3/2     -35.470657     6    10    core     -
          V      3  23   3  s  1/2      -3.858751     2    12    core     -
          V      3  23   3  p  1/2      -2.008343
          V      3  23   3  p  3/2      -1.947682     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210302     2     2    core     -
          Cr     4  24   2  s  1/2     -47.993918     2     4    core     -
          Cr     4  24   2  p  1/2     -40.689576
          Cr     4  24   2  p  3/2     -40.055430     6    10    core     -
          Cr     4  24   3  s  1/2      -4.424506     2    12    core     -
          Cr     4  24   3  p  1/2      -2.398960
          Cr     4  24   3  p  3/2      -2.322811     6    18    core     -

          Al     5  13   1  s  1/2    -109.276341     2     2    core     -
          Al     5  13   2  s  1/2      -6.627659     2     4    core     -
          Al     5  13   2  p  1/2      -3.872807
          Al     5  13   2  p  3/2      -3.840501     6    10    core     -

          Ti     6  22   1  s  1/2    -355.532767     2     2    core     -
          Ti     6  22   2  s  1/2     -38.029295     2     4    core     -
          Ti     6  22   2  p  1/2     -31.586388
          Ti     6  22   2  p  3/2     -31.163333     6    10    core     -
          Ti     6  22   3  s  1/2      -3.301463     2    12    core     -
          Ti     6  22   3  p  1/2      -1.622269
          Ti     6  22   3  p  3/2      -1.574685     6    18    core     -

          V      7  23   1  s  1/2    -391.948910     2     2    core     -
          V      7  23   2  s  1/2     -42.885594     2     4    core     -
          V      7  23   2  p  1/2     -36.011674
          V      7  23   2  p  3/2     -35.491291     6    10    core     -
          V      7  23   3  s  1/2      -3.870838     2    12    core     -
          V      7  23   3  p  1/2      -2.019409
          V      7  23   3  p  3/2      -1.958611     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220599     2     2    core     -
          Cr     8  24   2  s  1/2     -48.003546     2     4    core     -
          Cr     8  24   2  p  1/2     -40.699352
          Cr     8  24   2  p  3/2     -40.065193     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428755     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402599
          Cr     8  24   3  p  3/2      -2.326353     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28330864      -345266.876    -0.997
   1   1s1/2  1/2  -1   2    -109.28329816       345266.890     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.63663173       -23321.078    -1.000
   1   2s1/2  1/2  -1   3      -6.63661936        23321.075     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.84940190        -3540.774    -1.000
   1   2p3/2 -1/2  -2   3      -3.84939698        -1180.710    -0.333
   1   2p1/2 -1/2   1   5      -3.88168879        -5999.663     0.333
   1   2p3/2  1/2  -2   3      -3.84939206         1179.808     0.334
   1   2p1/2  1/2   1   3      -3.88169371         6000.564    -0.333
   1   2p3/2  3/2  -2   3      -3.84938715         3540.776     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.51114806     -1761374.603    -0.992
   2   1s1/2  1/2  -1   2    -355.51114586      1761374.601     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.00842949      -154123.519    -0.999
   2   2s1/2  1/2  -1   2     -38.00839795       154123.679     0.999
                                                      0.160    -0.000

   2   2p3/2 -3/2  -2  10     -31.14230376       -25848.050    -0.998
   2   2p3/2 -1/2  -2   4     -31.14229527        -8616.456    -0.333
   2   2p1/2 -1/2   1   5     -31.56532684       -45070.747     0.332
   2   2p3/2  1/2  -2   3     -31.14228679         8615.587     0.333
   2   2p1/2  1/2   1   3     -31.56533518        45071.588    -0.332
   2   2p3/2  3/2  -2   2     -31.14227830        25848.077     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28906155       -21051.548    -1.000
   2   3s1/2  1/2  -1   3      -3.28897171        21051.520     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.56360418        -2927.770    -1.000
   2   3p3/2 -1/2  -2   4      -1.56357461         -977.461    -0.332
   2   3p1/2 -1/2   1   5      -1.61100058        -5119.515     0.331
   2   3p3/2  1/2  -2   3      -1.56354508          974.391     0.335
   2   3p1/2  1/2   1   3      -1.61103016         5122.592    -0.335
   2   3p3/2  3/2  -2   3      -1.56351559         2927.762     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.130
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000068

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.92764461     -2023760.014    -0.991
   3   1s1/2  1/2  -1   2    -391.92764100      2023760.023     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.86517184      -180155.381    -0.998
   3   2s1/2  1/2  -1   2     -42.86510526       180155.729     0.998
                                                      0.348    -0.000

   3   2p3/2 -3/2  -2   9     -35.47068378       -30279.273    -0.998
   3   2p3/2 -1/2  -2   3     -35.47066597       -10093.969    -0.333
   3   2p1/2 -1/2   1   5     -35.99101488       -53018.603     0.332
   3   2p3/2  1/2  -2   3     -35.47064816        10092.232     0.333
   3   2p1/2  1/2   1   3     -35.99103235        53020.280    -0.332
   3   2p3/2  3/2  -2   2     -35.47063035        30279.332     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85883834       -25189.918    -1.000
   3   3s1/2  1/2  -1   3      -3.85866346        25189.825     1.000
                                                     -0.093     0.000

   3   3p3/2 -3/2  -2  14      -1.94776774        -3554.739    -1.000
   3   3p3/2 -1/2  -2   4      -1.94771030        -1187.754    -0.331
   3   3p1/2 -1/2   1   5      -2.00831442        -6242.912     0.331
   3   3p3/2  1/2  -2   3      -1.94765297         1182.089     0.336
   3   3p1/2  1/2   1   3      -2.00837188         6248.598    -0.336
   3   3p3/2  3/2  -2   3      -1.94759575         3554.718     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:  0.00000060

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21019317     -2312253.664    -0.990
   4   1s1/2  1/2  -1   2    -430.21041077      2312250.670     0.990
                                                     -2.994     0.000

   4   2s1/2 -1/2  -1   7     -47.98634914      -209260.621    -0.998
   4   2s1/2  1/2  -1   3     -48.00148824       209177.811     0.998
                                                    -82.810     0.000

   4   2p3/2 -3/2  -2   9     -40.04946986       -35220.589    -0.998
   4   2p3/2 -1/2  -2   4     -40.05339576       -11557.912    -0.349
   4   2p1/2 -1/2   1   5     -40.69156941       -62103.425     0.348
   4   2p3/2  1/2  -2   3     -40.05736941        11928.041     0.316
   4   2p1/2  1/2   1   3     -40.68768160        61747.505    -0.315
   4   2p3/2  3/2  -2   3     -40.06139264        35206.591     0.998
                                                      0.212     0.000

   4   3s1/2 -1/2  -1  10      -4.40651761       -29797.522    -1.000
   4   3s1/2  1/2  -1   3      -4.44249298        29829.512     1.000
                                                     31.990    -0.000

   4   3p3/2 -3/2  -2  13      -2.30527314        -4249.104    -1.000
   4   3p3/2 -1/2  -2   4      -2.31394660        -1165.441    -0.644
   4   3p1/2 -1/2   1   5      -2.40784989        -7764.646     0.644
   4   3p3/2  1/2  -2   4      -2.32464927         2332.428    -0.135
   4   3p1/2  1/2   1   4      -2.39710006         6590.377     0.135
   4   3p3/2  3/2  -2   3      -2.34035130         4256.432     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -53.555
                                      (S)           -53.814
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004245

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27634569      -345267.855    -0.997
   5   1s1/2  1/2  -1   2    -109.27633609       345267.865     0.997
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1  12      -6.62766460       -23325.407    -1.000
   5   2s1/2  1/2  -1   3      -6.62765335        23325.405     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.84050732        -3541.785    -1.000
   5   2p3/2 -1/2  -2   3      -3.84050287        -1181.004    -0.333
   5   2p1/2 -1/2   1   5      -3.87280510        -6001.401     0.333
   5   2p3/2  1/2  -2   3      -3.84049842         1180.187     0.334
   5   2p1/2  1/2   1   3      -3.87280955         6002.216    -0.333
   5   2p3/2  3/2  -2   3      -3.84049397         3541.786     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.53276756     -1761374.623    -0.992
   6   1s1/2  1/2  -1   2    -355.53276582      1761374.620     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.02931079      -154128.861    -0.999
   6   2s1/2  1/2  -1   2     -38.02927881       154129.027     0.999
                                                      0.166    -0.000

   6   2p3/2 -3/2  -2  10     -31.16334604       -25848.933    -0.998
   6   2p3/2 -1/2  -2   4     -31.16333748        -8616.754    -0.333
   6   2p1/2 -1/2   1   5     -31.58638394       -45072.239     0.332
   6   2p3/2  1/2  -2   3     -31.16332892         8615.878     0.333
   6   2p1/2  1/2   1   3     -31.58639233        45073.086    -0.332
   6   2p3/2  3/2  -2   2     -31.16332037        25848.961     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30151011       -21082.813    -1.000
   6   3s1/2  1/2  -1   3      -3.30141561        21082.799     1.000
                                                     -0.014     0.000

   6   3p3/2 -3/2  -2  14      -1.57473153        -2934.686    -1.000
   6   3p3/2 -1/2  -2   4      -1.57470025         -979.855    -0.331
   6   3p1/2 -1/2   1   5      -1.62225381        -5131.285     0.331
   6   3p3/2  1/2  -2   3      -1.57466901          976.610     0.335
   6   3p1/2  1/2   1   3      -1.62228509         5134.535    -0.335
   6   3p3/2  3/2  -2   3      -1.57463782         2934.682     1.000
                                                     -0.001     0.000

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


          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    -391.94891124     -2023760.101    -0.991
   7   1s1/2  1/2  -1   2    -391.94890816      2023760.109     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.88562835      -180161.171    -0.998
   7   2s1/2  1/2  -1   2     -42.88556056       180161.530     0.998
                                                      0.359    -0.000

   7   2p3/2 -3/2  -2   9     -35.49131781       -30280.224    -0.998
   7   2p3/2 -1/2  -2   3     -35.49129974       -10094.299    -0.333
   7   2p1/2 -1/2   1   5     -36.01166536       -53020.206     0.332
   7   2p3/2  1/2  -2   3     -35.49128168        10092.537     0.333
   7   2p1/2  1/2   1   3     -36.01168307        53021.906    -0.332
   7   2p3/2  3/2  -2   2     -35.49126362        30280.285     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87092862       -25222.524    -1.000
   7   3s1/2  1/2  -1   3      -3.87074736        25222.440     1.000
                                                     -0.084     0.000

   7   3p3/2 -3/2  -2  14      -1.95870068        -3562.039    -1.000
   7   3p3/2 -1/2  -2   4      -1.95864102        -1190.297    -0.331
   7   3p1/2 -1/2   1   5      -2.01937915        -6255.336     0.330
   7   3p3/2  1/2  -2   3      -1.95858149         1184.415     0.336
   7   3p1/2  1/2   1   3      -2.01943882         6261.236    -0.336
   7   3p3/2  3/2  -2   3      -1.95852207         3562.020     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.284
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000058

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22048957     -2312253.965    -0.990
   8   1s1/2  1/2  -1   2    -430.22070762      2312250.964     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99595771      -209264.861    -0.998
   8   2s1/2  1/2  -1   3     -48.01113521       209181.840     0.998
                                                    -83.021     0.000

   8   2p3/2 -3/2  -2   9     -40.05921753       -35221.299    -0.998
   8   2p3/2 -1/2  -2   4     -40.06315321       -11557.702    -0.349
   8   2p1/2 -1/2   1   5     -40.70135027       -62105.027     0.348
   8   2p3/2  1/2  -2   3     -40.06713688        11928.764     0.316
   8   2p1/2  1/2   1   3     -40.69745266        61748.211    -0.315
   8   2p3/2  3/2  -2   3     -40.07117037        35207.266     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  11      -4.41071801       -29819.884    -1.000
   8   3s1/2  1/2  -1   3      -4.44679216        29851.891     1.000
                                                     32.007    -0.000

   8   3p3/2 -3/2  -2  13      -2.30876399        -4254.145    -1.000
   8   3p3/2 -1/2  -2   4      -2.31745881        -1166.770    -0.645
   8   3p1/2 -1/2   1   5      -2.41151920        -7773.658     0.644
   8   3p3/2  1/2  -2   4      -2.32818986         2337.146    -0.135
   8   3p1/2  1/2   1   4      -2.40074106         6595.999     0.136
   8   3p3/2  3/2  -2   3      -2.34394460         4261.470     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -53.761
                                      (S)           -54.015
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003940


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0349215219
                  INT       -0.0349215219     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007826114
                  INT       -0.0007826114     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014772
                  INT        0.0000014772     RAT   1.0000000000
 IT   2  charge   DNS       -0.0354315197
                  INT       -0.0354315197     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014950632
                  INT       -0.0014950632     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002236782
                  INT       -0.0002236782     RAT   1.0000000000
 IT   3  charge   DNS       -0.0160992927
                  INT       -0.0160992927     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037215211
                  INT       -0.0037215211     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000879100
                  INT       -0.0000879100     RAT   1.0000000000
 IT   4  charge   DNS       -0.0007941325
                  INT       -0.0007941325     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012769900
                  INT       -0.0012769900     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000684009
                  INT        0.0000684009     RAT   1.0000000000
 IT   5  charge   DNS       -0.0346847968
                  INT       -0.0346847968     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006385566
                  INT       -0.0006385566     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000147433
                  INT       -0.0000147433     RAT   1.0000000000
 IT   6  charge   DNS       -0.0459889837
                  INT       -0.0459889837     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029079022
                  INT       -0.0029079022     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001305468
                  INT       -0.0001305468     RAT   1.0000000000
 IT   7  charge   DNS       -0.0349492341
                  INT       -0.0349492341     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050107449
                  INT       -0.0050107449     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000711546
                  INT       -0.0000711546     RAT   1.0000000000
 IT   8  charge   DNS       -0.0185596520
                  INT       -0.0185596520     RAT   1.0000000000
 IT   8  spin     DNS        0.0017554643
                  INT        0.0017554643     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002431949
                  INT       -0.0002431949     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1672914131
 <SCF>:     TOTDOSEF    27.7929787420  TOTDOSEFX   27.7929787420

 <CHRDNS>:  TOTNOS       9.1672914131  DQ           0.1672914131
 <CHRDNS>:  TOTDOS      27.7929787420  TOTDOSX     27.7929787420


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.16729141 els.
 E_F CORRECTION     -0.00601920
 NEW FERMI ENERGY    0.73938853


  33 E= 0.7394 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1533   1.0267    0.0036  -0.0023  -0.00000  0.00000    -6.26 s      0.01
  p    1.2358   1.5370   -0.0339  -0.0084   0.00123 -0.00000     0.04 ns     0.00
  d    1.6918   0.3538   -0.0127   0.0027  -0.00572 -0.00009    -0.03 cor    0.01
  f    0.3567   0.0635   -0.0092   0.0009  -0.00138  0.00002   -0.01
 sum   3.4376   2.9809   -0.0521  -0.0071  -0.00588 -0.00007    -6.26 v+c   -6.25
 E_band         1.39351465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1625   0.5739   -0.0013  -0.0022   0.00000  0.00000   -10.82 s      0.13
  p    1.9048   0.7398   -0.1709  -0.0012   0.00188 -0.00005    -0.05 ns    -0.00
  d   13.9309   2.4533   -0.5245  -0.0133   0.02860 -0.00133    -0.22 cor    0.13
  f    0.3793   0.0722   -0.0096   0.0009  -0.00134  0.00003   -0.01
 sum  16.3775   3.8392   -0.7063  -0.0158   0.02914 -0.00135   -11.10 v+c  -10.97
 E_band         2.28252950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1576   0.6274   -0.0005  -0.0023   0.00000  0.00000   -11.34 s      0.26
  p    1.7109   0.8273   -0.1355  -0.0027   0.00171 -0.00003    -0.01 ns    -0.00
  d   15.8425   3.4680   -0.4230  -0.0321   0.04433 -0.00064    -0.07 cor    0.26
  f    0.3705   0.0695   -0.0094   0.0009  -0.00135  0.00003   -0.01
 sum  18.0815   4.9923   -0.5684  -0.0362   0.04470 -0.00065   -11.43 v+c  -11.17
 E_band         2.99450280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1568   0.6704   -0.0010   0.0035  -0.00000 -0.00000    23.04 s    -53.81
  p    1.6266   0.8905   -0.1326   0.0064   0.00181 -0.00010    -0.18 ns     0.26
  d   15.8892   4.5704   -1.1987   0.3307   0.13444 -0.00355    -2.61 cor  -53.56
  f    0.3604   0.0670   -0.0077   0.0011  -0.00130  0.00003   -0.01
 sum  18.0331   6.1983   -1.3401   0.3417   0.13495 -0.00362    20.24 v+c  -33.32
 E_band         3.73137317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   1.0100    0.0065  -0.0025  -0.00000  0.00000    -6.67 s      0.01
  p    1.2549   1.5113   -0.0303  -0.0082   0.00112 -0.00000     0.04 ns     0.00
  d    1.8513   0.3696   -0.0583   0.0035  -0.00664 -0.00016    -0.03 cor    0.01
  f    0.3375   0.0648   -0.0151   0.0010  -0.00151  0.00001   -0.01
 sum   3.6508   2.9557   -0.0972  -0.0062  -0.00703 -0.00014    -6.68 v+c   -6.67
 E_band         1.37422040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1917   0.5692   -0.0001  -0.0020   0.00000  0.00000   -10.04 s      0.15
  p    1.7454   0.7648   -0.1392  -0.0015   0.00145 -0.00003    -0.03 ns    -0.00
  d   11.8671   2.4701   -0.4241  -0.0207   0.02142 -0.00099    -0.14 cor    0.15
  f    0.3733   0.0736   -0.0162   0.0011  -0.00160  0.00001   -0.01
 sum  14.1776   3.8777   -0.5796  -0.0231   0.02127 -0.00101   -10.22 v+c  -10.07
 E_band         2.27218330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1900   0.6211    0.0008  -0.0022  -0.00000  0.00000   -10.79 s      0.28
  p    1.5996   0.8473   -0.1122  -0.0027   0.00133 -0.00002     0.00 ns    -0.00
  d   15.6115   3.4700   -0.2166  -0.0395   0.02589 -0.00050    -0.01 cor    0.28
  f    0.3622   0.0710   -0.0159   0.0011  -0.00158  0.00001   -0.01
 sum  17.7634   5.0093   -0.3439  -0.0434   0.02564 -0.00050   -10.81 v+c  -10.53
 E_band         2.96710983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7394 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1923   0.6605    0.0006   0.0036  -0.00000 -0.00000    22.99 s    -54.01
  p    1.5452   0.9028   -0.1121   0.0063   0.00145 -0.00008    -0.17 ns     0.25
  d   18.3113   4.4937   -0.1856   0.3615   0.14078 -0.00508    -3.34 cor  -53.76
  f    0.3505   0.0683   -0.0142   0.0013  -0.00151  0.00002   -0.01
 sum  20.3992   6.1253   -0.3113   0.3727   0.14072 -0.00514    19.48 v+c  -34.28
 E_band         3.65894983 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.7930   9.0000             0.1447           -0.00308
 E_band         5.16948741 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.980891655974345     
 <SCF>:   QEL    21.839234646797394     
 <SCF>:   QEL    22.992278704401595     
 <SCF>:   QEL    24.198295099630695     
 <SCF>:   QEL    12.955674206127794     
 <SCF>:   QEL    21.877727370223248     
 <SCF>:   QEL    23.009335663788558     
 <SCF>:   QEL    24.125281244695621     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98089  -0.01911   0.00000    1   0.01371  -0.00960
       2   721  22  21.83923  -0.16077  -0.00000    1   0.01371  -0.00960
       3   721  23  22.99228  -0.00772  -0.00000    1   0.01371  -0.00960
       4   721  24  24.19830   0.19830   0.00000    1   0.01371  -0.00960
       5   721  13  12.95567  -0.04433  -0.00000    2  -0.01371   0.00960
       6   721  22  21.87773  -0.12227  -0.00000    2  -0.01371   0.00960
       7   721  23  23.00934   0.00934  -0.00000    2  -0.01371   0.00960
       8   721  24  24.12528   0.12528   0.00000    2  -0.01371   0.00960

     total energy       -3090.26565887

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763768
 *******************************************************************************

     rms-error for type  1:  V =  6.3664D-01     B =  3.6202D-03
     rms-error for type  2:  V =  1.1570D+00     B =  4.1051D-03
     rms-error for type  3:  V =  3.9652D-01     B =  8.0253D-03
     rms-error for type  4:  V =  1.4571D+00     B =  4.3053D-02
     rms-error for type  5:  V =  9.5378D-01     B =  3.3097D-03
     rms-error for type  6:  V =  6.1829D-01     B =  6.1829D-03
     rms-error for type  7:  V =  3.3429D-01     B =  9.4476D-03
     rms-error for type  8:  V =  7.6327D-01     B =  3.7973D-02
     iter.   4     average:  V =  1.4571D+00     B =  4.3053D-02

     execution time for last iteration        10.259 sec


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


 *******************************************************************************
   4 ERR 0.146E+01 0.431E-01 EF  0.73939 -0.00602 D  27.793 M   0.1447  -0.0031
     ETOT      -3090.26565887    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.573

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.288843     2     2    core     -
          Al     1  13   2  s  1/2      -6.641799     2     4    core     -
          Al     1  13   2  p  1/2      -3.886838
          Al     1  13   2  p  3/2      -3.854538     6    10    core     -

          Ti     2  22   1  s  1/2    -355.527753     2     2    core     -
          Ti     2  22   2  s  1/2     -38.024545     2     4    core     -
          Ti     2  22   2  p  1/2     -31.581583
          Ti     2  22   2  p  3/2     -31.158532     6    10    core     -
          Ti     2  22   3  s  1/2      -3.299545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.620918
          Ti     2  22   3  p  3/2      -1.573391     6    18    core     -

          V      3  23   1  s  1/2    -391.943541     2     2    core     -
          V      3  23   2  s  1/2     -42.880630     2     4    core     -
          V      3  23   2  p  1/2     -36.006649
          V      3  23   2  p  3/2     -35.486270     6    10    core     -
          V      3  23   3  s  1/2      -3.867814     2    12    core     -
          V      3  23   3  p  1/2      -2.016804
          V      3  23   3  p  3/2      -1.956057     6    18    core     -

          Cr     4  24   1  s  1/2    -430.217168     2     2    core     -
          Cr     4  24   2  s  1/2     -48.002723     2     4    core     -
          Cr     4  24   2  p  1/2     -40.698207
          Cr     4  24   2  p  3/2     -40.064073     6    10    core     -
          Cr     4  24   3  s  1/2      -4.429800     2    12    core     -
          Cr     4  24   3  p  1/2      -2.403787
          Cr     4  24   3  p  3/2      -2.327565     6    18    core     -

          Al     5  13   1  s  1/2    -109.283762     2     2    core     -
          Al     5  13   2  s  1/2      -6.634487     2     4    core     -
          Al     5  13   2  p  1/2      -3.879620
          Al     5  13   2  p  3/2      -3.847308     6    10    core     -

          Ti     6  22   1  s  1/2    -355.546683     2     2    core     -
          Ti     6  22   2  s  1/2     -38.042914     2     4    core     -
          Ti     6  22   2  p  1/2     -31.600100
          Ti     6  22   2  p  3/2     -31.177037     6    10    core     -
          Ti     6  22   3  s  1/2      -3.310076     2    12    core     -
          Ti     6  22   3  p  1/2      -1.630320
          Ti     6  22   3  p  3/2      -1.582672     6    18    core     -

          V      7  23   1  s  1/2    -391.963058     2     2    core     -
          V      7  23   2  s  1/2     -42.899490     2     4    core     -
          V      7  23   2  p  1/2     -36.025678
          V      7  23   2  p  3/2     -35.505284     6    10    core     -
          V      7  23   3  s  1/2      -3.878840     2    12    core     -
          V      7  23   3  p  1/2      -2.026851
          V      7  23   3  p  3/2      -1.965974     6    18    core     -

          Cr     8  24   1  s  1/2    -430.230608     2     2    core     -
          Cr     8  24   2  s  1/2     -48.015486     2     4    core     -
          Cr     8  24   2  p  1/2     -40.711124
          Cr     8  24   2  p  3/2     -40.076976     6    10    core     -
          Cr     8  24   3  s  1/2      -4.436743     2    12    core     -
          Cr     8  24   3  p  1/2      -2.410066
          Cr     8  24   3  p  3/2      -2.333739     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28884966      -345267.434    -0.997
   1   1s1/2  1/2  -1   2    -109.28883546       345267.454     0.997
                                                      0.020    -0.000

   1   2s1/2 -1/2  -1  12      -6.64180792       -23322.909    -1.000
   1   2s1/2  1/2  -1   3      -6.64179106        23322.905     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85454770        -3541.177    -1.000
   1   2p3/2 -1/2  -2   3      -3.85454098        -1181.009    -0.333
   1   2p1/2 -1/2   1   5      -3.88683478        -6000.171     0.332
   1   2p3/2  1/2  -2   3      -3.85453426         1179.777     0.334
   1   2p1/2  1/2   1   3      -3.88684150         6001.401    -0.334
   1   2p3/2  3/2  -2   3      -3.85452755         3541.179     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          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    -355.52775478     -1761374.627    -0.992
   2   1s1/2  1/2  -1   2    -355.52775156      1761374.624     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.02456561      -154127.465    -0.999
   2   2s1/2  1/2  -1   2     -38.02452490       154127.669     0.999
                                                      0.205    -0.000

   2   2p3/2 -3/2  -2  10     -31.15854891       -25848.682    -0.998
   2   2p3/2 -1/2  -2   4     -31.15853791        -8616.796    -0.333
   2   2p1/2 -1/2   1   5     -31.58157769       -45071.696     0.332
   2   2p3/2  1/2  -2   3     -31.15852692         8615.670     0.333
   2   2p1/2  1/2   1   3     -31.58158849        45072.787    -0.332
   2   2p3/2  3/2  -2   2     -31.15851592        25848.717     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29960345       -21070.161    -1.000
   2   3s1/2  1/2  -1   3      -3.29948679        21070.130     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.57344876        -2931.973    -1.000
   2   3p3/2 -1/2  -2   4      -1.57341025         -979.328    -0.331
   2   3p1/2 -1/2   1   5      -1.62089858        -5126.250     0.331
   2   3p3/2  1/2  -2   3      -1.57337181          975.332     0.335
   2   3p1/2  1/2   1   3      -1.62093709         5130.253    -0.335
   2   3p3/2  3/2  -2   3      -1.57333342         2931.964     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.169
                                      (S)             0.171
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000092

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.94354338     -2023759.781    -0.991
   3   1s1/2  1/2  -1   2    -391.94353821      2023759.795     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.88067567      -180159.996    -0.998
   3   2s1/2  1/2  -1   3     -42.88058407       180160.474     0.998
                                                      0.478    -0.000

   3   2p3/2 -3/2  -2   9     -35.48630649       -30279.977    -0.998
   3   2p3/2 -1/2  -2   3     -35.48628195       -10094.536    -0.333
   3   2p1/2 -1/2   1   5     -36.00663670       -53019.492     0.332
   3   2p3/2  1/2  -2   3     -35.48625742        10092.143     0.333
   3   2p1/2  1/2   1   3     -36.00666076        53021.803    -0.332
   3   2p3/2  3/2  -2   2     -35.48623289        30280.058     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86793473       -25212.078    -1.000
   3   3s1/2  1/2  -1   3      -3.86769334        25211.954     1.000
                                                     -0.124     0.000

   3   3p3/2 -3/2  -2  14      -1.95617622        -3559.637    -1.000
   3   3p3/2 -1/2  -2   4      -1.95609680        -1190.477    -0.330
   3   3p1/2 -1/2   1   5      -2.01676474        -6250.236     0.330
   3   3p3/2  1/2  -2   3      -1.95601759         1182.650     0.337
   3   3p1/2  1/2   1   3      -2.01684414         6258.091    -0.337
   3   3p3/2  3/2  -2   3      -1.95593858         3559.609     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.366
                                      (S)             0.368
  *********************************************************


          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    -430.21706381     -2312250.012    -0.990
   4   1s1/2  1/2  -1   2    -430.21727266      2312247.073     0.990
                                                     -2.939     0.000

   4   2s1/2 -1/2  -1   7     -47.99524885      -209259.157    -0.998
   4   2s1/2  1/2  -1   3     -48.01019906       209177.317     0.998
                                                    -81.840     0.000

   4   2p3/2 -3/2  -2   9     -40.05818824       -35219.997    -0.998
   4   2p3/2 -1/2  -2   4     -40.06206490       -11559.963    -0.349
   4   2p1/2 -1/2   1   5     -40.70017479       -62100.363     0.348
   4   2p3/2  1/2  -2   3     -40.06598813        11925.392     0.316
   4   2p1/2  1/2   1   3     -40.69633641        61748.976    -0.315
   4   2p3/2  3/2  -2   3     -40.06995967        35206.163     0.998
                                                      0.209     0.000

   4   3s1/2 -1/2  -1  10      -4.41203347       -29815.765    -1.000
   4   3s1/2  1/2  -1   3      -4.44756600        29847.431     1.000
                                                     31.666    -0.000

   4   3p3/2 -3/2  -2  13      -2.31024292        -4253.211    -1.000
   4   3p3/2 -1/2  -2   4      -2.31884176        -1167.023    -0.641
   4   3p1/2 -1/2   1   5      -2.41253569        -7771.363     0.641
   4   3p3/2  1/2  -2   4      -2.32943574         2318.642    -0.128
   4   3p1/2  1/2   1   4      -2.40189509         6612.542     0.129
   4   3p3/2  3/2  -2   3      -2.34488933         4260.459     1.000
                                                      0.045    -0.000

  ---------------------------------------------------------
                                                    -52.859
                                      (S)           -53.114
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004160

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28376857      -345268.550    -0.997
   5   1s1/2  1/2  -1   2    -109.28375527       345268.566     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.63449521       -23327.630    -1.000
   5   2s1/2  1/2  -1   3      -6.63447954        23327.627     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84731753        -3542.282    -1.000
   5   2p3/2 -1/2  -2   3      -3.84731131        -1181.332    -0.333
   5   2p1/2 -1/2   1   5      -3.87961650        -6002.071     0.332
   5   2p3/2  1/2  -2   3      -3.84730509         1180.191     0.334
   5   2p1/2  1/2   1   3      -3.87962272         6003.209    -0.333
   5   2p3/2  3/2  -2   3      -3.84729888         3542.284     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.54668463     -1761374.510    -0.992
   6   1s1/2  1/2  -1   2    -355.54668177      1761374.509     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.04293695      -154132.191    -0.999
   6   2s1/2  1/2  -1   2     -38.04289162       154132.424     0.999
                                                      0.233    -0.000

   6   2p3/2 -3/2  -2  10     -31.17705488       -25849.447    -0.998
   6   2p3/2 -1/2  -2   4     -31.17704269        -8617.113    -0.333
   6   2p1/2 -1/2   1   5     -31.60009419       -45072.932     0.332
   6   2p3/2  1/2  -2   3     -31.17703050         8615.865     0.333
   6   2p1/2  1/2   1   3     -31.60010616        45074.140    -0.332
   6   2p3/2  3/2  -2   2     -31.17701832        25849.486     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.31014288       -21099.626    -1.000
   6   3s1/2  1/2  -1   3      -3.31000895        21099.607     1.000
                                                     -0.019     0.000

   6   3p3/2 -3/2  -2  14      -1.58273829        -2938.474    -1.000
   6   3p3/2 -1/2  -2   4      -1.58269387         -981.803    -0.331
   6   3p1/2 -1/2   1   5      -1.63029836        -5137.089     0.331
   6   3p3/2  1/2  -2   3      -1.58264953          977.196     0.336
   6   3p1/2  1/2   1   3      -1.63034274         5141.700    -0.336
   6   3p3/2  3/2  -2   3      -1.58260527         2938.468     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.211
                                      (S)             0.213
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000103

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.96306046     -2023759.751    -0.991
   7   1s1/2  1/2  -1   2    -391.96305576      2023759.765     0.991
                                                      0.014    -0.000

   7   2s1/2 -1/2  -1   7     -42.89953942      -180165.193    -0.998
   7   2s1/2  1/2  -1   3     -42.89944101       180165.712     0.998
                                                      0.520    -0.000

   7   2p3/2 -3/2  -2   9     -35.50532336       -30280.817    -0.998
   7   2p3/2 -1/2  -2   3     -35.50529709       -10094.902    -0.333
   7   2p1/2 -1/2   1   5     -36.02566507       -53020.838     0.332
   7   2p3/2  1/2  -2   3     -35.50527083        10092.340     0.333
   7   2p1/2  1/2   1   3     -36.02569082        53023.311    -0.332
   7   2p3/2  3/2  -2   2     -35.50524457        30280.905     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87897093       -25243.095    -1.000
   7   3s1/2  1/2  -1   3      -3.87870854        25242.972     1.000
                                                     -0.123     0.000

   7   3p3/2 -3/2  -2  14      -1.96610366        -3566.592    -1.000
   7   3p3/2 -1/2  -2   4      -1.96601721        -1193.143    -0.329
   7   3p1/2 -1/2   1   5      -2.02680825        -6261.821     0.329
   7   3p3/2  1/2  -2   3      -1.96593101         1184.628     0.337
   7   3p1/2  1/2   1   3      -2.02689464         6270.364    -0.337
   7   3p3/2  3/2  -2   3      -1.96584506         3566.563     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.409
                                      (S)             0.411
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000084

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23050320     -2312250.284    -0.990
   8   1s1/2  1/2  -1   2    -430.23071288      2312247.333     0.990
                                                     -2.951     0.000

   8   2s1/2 -1/2  -1   7     -48.00797738      -209263.734    -0.998
   8   2s1/2  1/2  -1   3     -48.02299513       209181.522     0.998
                                                    -82.212     0.000

   8   2p3/2 -3/2  -2   9     -40.07106447       -35220.757    -0.998
   8   2p3/2 -1/2  -2   4     -40.07495836       -11559.429    -0.349
   8   2p1/2 -1/2   1   5     -40.71310022       -62102.348     0.348
   8   2p3/2  1/2  -2   3     -40.07889924        11926.502     0.316
   8   2p1/2  1/2   1   3     -40.70924457        61749.381    -0.315
   8   2p3/2  3/2  -2   3     -40.08288886        35206.861     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  11      -4.41889217       -29840.078    -1.000
   8   3s1/2  1/2  -1   3      -4.45459365        29871.816     1.000
                                                     31.738    -0.000

   8   3p3/2 -3/2  -2  13      -2.31633075        -4258.720    -1.000
   8   3p3/2 -1/2  -2   4      -2.32496363        -1168.408    -0.642
   8   3p1/2 -1/2   1   5      -2.41886689        -7781.292     0.642
   8   3p3/2  1/2  -2   4      -2.33560394         2325.842    -0.130
   8   3p1/2  1/2   1   4      -2.40817994         6616.642     0.130
   8   3p3/2  3/2  -2   3      -2.35114857         4265.975     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -53.175
                                      (S)           -53.426
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003858


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0341604211
                  INT       -0.0341604211     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007669897
                  INT       -0.0007669897     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030068
                  INT        0.0000030068     RAT   1.0000000000
 IT   2  charge   DNS       -0.0350497101
                  INT       -0.0350497101     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014562877
                  INT       -0.0014562877     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002291894
                  INT       -0.0002291894     RAT   1.0000000000
 IT   3  charge   DNS       -0.0153640700
                  INT       -0.0153640700     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036610377
                  INT       -0.0036610377     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001035262
                  INT       -0.0001035262     RAT   1.0000000000
 IT   4  charge   DNS        0.0002200948
                  INT        0.0002200948     RAT   1.0000000000
 IT   4  spin     DNS       -0.0006329907
                  INT       -0.0006329907     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000285043
                  INT        0.0000285043     RAT   1.0000000000
 IT   5  charge   DNS       -0.0340877642
                  INT       -0.0340877642     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006224047
                  INT       -0.0006224047     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000112415
                  INT       -0.0000112415     RAT   1.0000000000
 IT   6  charge   DNS       -0.0450631381
                  INT       -0.0450631381     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026854553
                  INT       -0.0026854553     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001444107
                  INT       -0.0001444107     RAT   1.0000000000
 IT   7  charge   DNS       -0.0333551191
                  INT       -0.0333551191     RAT   1.0000000000
 IT   7  spin     DNS       -0.0048727919
                  INT       -0.0048727919     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000823273
                  INT       -0.0000823273     RAT   1.0000000000
 IT   8  charge   DNS       -0.0162345790
                  INT       -0.0162345790     RAT   1.0000000000
 IT   8  spin     DNS        0.0018676940
                  INT        0.0018676940     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002453696
                  INT       -0.0002453696     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1213171668
 <SCF>:     TOTDOSEF    28.5499582960  TOTDOSEFX   28.5499582960

 <CHRDNS>:  TOTNOS       9.1213171668  DQ           0.1213171668
 <CHRDNS>:  TOTDOS      28.5499582960  TOTDOSX     28.5499582960


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.12131717 els.
 E_F CORRECTION     -0.00424929
 NEW FERMI ENERGY    0.73513923


  33 E= 0.7351 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1549   1.0259    0.0030  -0.0023  -0.00000  0.00000    -6.20 s      0.02
  p    1.2955   1.5307   -0.0426  -0.0083   0.00129 -0.00000     0.04 ns     0.00
  d    1.6906   0.3503   -0.0164   0.0027  -0.00578 -0.00009    -0.03 cor    0.02
  f    0.3599   0.0631   -0.0107   0.0009  -0.00136  0.00002   -0.01
 sum   3.5009   2.9700   -0.0668  -0.0069  -0.00585 -0.00007    -6.20 v+c   -6.19
 E_band         1.38011360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1675   0.5739   -0.0019  -0.0022   0.00000  0.00000   -10.70 s      0.17
  p    2.0505   0.7360   -0.1909  -0.0009   0.00197 -0.00005    -0.05 ns    -0.00
  d   14.2040   2.4869   -0.5201  -0.0146   0.02620 -0.00130    -0.21 cor    0.17
  f    0.3838   0.0718   -0.0114   0.0009  -0.00132  0.00002   -0.01
 sum  16.8058   3.8687   -0.7243  -0.0168   0.02685 -0.00132   -10.98 v+c  -10.81
 E_band         2.28791948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1624   0.6261   -0.0011  -0.0023   0.00000  0.00000   -11.26 s      0.37
  p    1.8428   0.8210   -0.1544  -0.0024   0.00182 -0.00003    -0.01 ns    -0.00
  d   16.2405   3.4928   -0.4202  -0.0333   0.04275 -0.00062    -0.06 cor    0.37
  f    0.3741   0.0691   -0.0111   0.0009  -0.00133  0.00003   -0.01
 sum  18.6199   5.0089   -0.5867  -0.0371   0.04324 -0.00063   -11.35 v+c  -10.98
 E_band         2.98885887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1618   0.6669   -0.0017   0.0034   0.00000 -0.00000    22.60 s    -53.11
  p    1.7559   0.8799   -0.1531   0.0065   0.00196 -0.00010    -0.19 ns     0.25
  d   16.4985   4.5346   -1.2789   0.3312   0.14232 -0.00383    -2.72 cor  -52.86
  f    0.3631   0.0664   -0.0093   0.0011  -0.00127  0.00003   -0.01
 sum  18.7793   6.1479   -1.4430   0.3422   0.14301 -0.00389    19.68 v+c  -33.18
 E_band         3.68425126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2068   1.0102    0.0054  -0.0025  -0.00000  0.00000    -6.59 s      0.01
  p    1.3060   1.5076   -0.0390  -0.0080   0.00117 -0.00000     0.03 ns     0.00
  d    1.8664   0.3659   -0.0569   0.0035  -0.00704 -0.00015    -0.03 cor    0.01
  f    0.3440   0.0643   -0.0158   0.0010  -0.00153  0.00002   -0.01
 sum   3.7232   2.9481   -0.1063  -0.0060  -0.00739 -0.00013    -6.60 v+c   -6.59
 E_band         1.36171916 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1955   0.5685   -0.0010  -0.0020   0.00000  0.00000    -9.88 s      0.21
  p    1.8672   0.7601   -0.1579  -0.0012   0.00152 -0.00004    -0.03 ns    -0.00
  d   12.1416   2.4849   -0.4530  -0.0203   0.02054 -0.00103    -0.15 cor    0.21
  f    0.3804   0.0729   -0.0171   0.0011  -0.00161  0.00001   -0.01
 sum  14.5847   3.8864   -0.6289  -0.0224   0.02045 -0.00105   -10.07 v+c   -9.86
 E_band         2.26583974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1936   0.6193   -0.0002  -0.0022   0.00000  0.00000   -10.65 s      0.41
  p    1.7095   0.8406   -0.1295  -0.0025   0.00141 -0.00002    -0.00 ns    -0.00
  d   15.9144   3.4855   -0.2742  -0.0394   0.02635 -0.00053    -0.02 cor    0.41
  f    0.3686   0.0702   -0.0166   0.0011  -0.00158  0.00002   -0.01
 sum  18.1861   5.0156   -0.4205  -0.0430   0.02618 -0.00053   -10.69 v+c  -10.28
 E_band         2.95670309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7351 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1957   0.6580   -0.0005   0.0036  -0.00000 -0.00000    22.76 s    -53.43
  p    1.6504   0.8945   -0.1300   0.0065   0.00156 -0.00009    -0.17 ns     0.25
  d   18.5494   4.5225   -0.3255   0.3624   0.14472 -0.00500    -3.32 cor  -53.18
  f    0.3565   0.0676   -0.0149   0.0013  -0.00152  0.00002   -0.01
 sum  20.7520   6.1425   -0.4710   0.3738   0.14476 -0.00507    19.26 v+c  -33.92
 E_band         3.65217840 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.5500   9.0000             0.1451           -0.00314
 E_band         5.14403834 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.970039636420772     
 <SCF>:   QEL    21.868664830716856     
 <SCF>:   QEL    23.008915511937197     
 <SCF>:   QEL    24.147852196507113     
 <SCF>:   QEL    12.948058843015955     
 <SCF>:   QEL    21.886448052185195     
 <SCF>:   QEL    23.015552306641691     
 <SCF>:   QEL    24.142516365117988     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97004  -0.02996   0.00000    1   0.00645  -0.00452
       2   721  22  21.86866  -0.13134  -0.00000    1   0.00645  -0.00452
       3   721  23  23.00892   0.00892  -0.00000    1   0.00645  -0.00452
       4   721  24  24.14785   0.14785  -0.00000    1   0.00645  -0.00452
       5   721  13  12.94806  -0.05194   0.00000    2  -0.00645   0.00452
       6   721  22  21.88645  -0.11355   0.00000    2  -0.00645   0.00452
       7   721  23  23.01555   0.01555   0.00000    2  -0.00645   0.00452
       8   721  24  24.14252   0.14252   0.00000    2  -0.00645   0.00452

     total energy       -3090.27254577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762545
 *******************************************************************************

     rms-error for type  1:  V =  6.6993D-01     B =  3.3988D-03
     rms-error for type  2:  V =  7.0827D-01     B =  4.1195D-03
     rms-error for type  3:  V =  2.8359D-01     B =  7.7856D-03
     rms-error for type  4:  V =  9.3281D-01     B =  4.0958D-02
     rms-error for type  5:  V =  1.0892D+00     B =  3.0939D-03
     rms-error for type  6:  V =  5.5779D-01     B =  5.6072D-03
     rms-error for type  7:  V =  2.9878D-01     B =  8.8422D-03
     rms-error for type  8:  V =  8.5414D-01     B =  3.6734D-02
     iter.   5     average:  V =  1.0892D+00     B =  4.0958D-02

     execution time for last iteration        10.267 sec


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


 *******************************************************************************
   5 ERR 0.109E+01 0.410E-01 EF  0.73514 -0.00425 D  28.550 M   0.1451  -0.0031
     ETOT      -3090.27254577    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.592

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.303569     2     2    core     -
          Al     1  13   2  s  1/2      -6.655648     2     4    core     -
          Al     1  13   2  p  1/2      -3.900615
          Al     1  13   2  p  3/2      -3.868305     6    10    core     -

          Ti     2  22   1  s  1/2    -355.561176     2     2    core     -
          Ti     2  22   2  s  1/2     -38.057239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.614503
          Ti     2  22   2  p  3/2     -31.191432     6    10    core     -
          Ti     2  22   3  s  1/2      -3.320127     2    12    core     -
          Ti     2  22   3  p  1/2      -1.640154
          Ti     2  22   3  p  3/2      -1.592473     6    18    core     -

          V      3  23   1  s  1/2    -391.977075     2     2    core     -
          V      3  23   2  s  1/2     -42.913613     2     4    core     -
          V      3  23   2  p  1/2     -36.039887
          V      3  23   2  p  3/2     -35.519483     6    10    core     -
          V      3  23   3  s  1/2      -3.886587     2    12    core     -
          V      3  23   3  p  1/2      -2.034238
          V      3  23   3  p  3/2      -1.973301     6    18    core     -

          Cr     4  24   1  s  1/2    -430.237825     2     2    core     -
          Cr     4  24   2  s  1/2     -48.028378     2     4    core     -
          Cr     4  24   2  p  1/2     -40.723406
          Cr     4  24   2  p  3/2     -40.089302     6    10    core     -
          Cr     4  24   3  s  1/2      -4.446785     2    12    core     -
          Cr     4  24   3  p  1/2      -2.419581
          Cr     4  24   3  p  3/2      -2.343173     6    18    core     -

          Al     5  13   1  s  1/2    -109.303489     2     2    core     -
          Al     5  13   2  s  1/2      -6.652851     2     4    core     -
          Al     5  13   2  p  1/2      -3.897935
          Al     5  13   2  p  3/2      -3.865612     6    10    core     -

          Ti     6  22   1  s  1/2    -355.577990     2     2    core     -
          Ti     6  22   2  s  1/2     -38.073827     2     4    core     -
          Ti     6  22   2  p  1/2     -31.631190
          Ti     6  22   2  p  3/2     -31.208109     6    10    core     -
          Ti     6  22   3  s  1/2      -3.329701     2    12    core     -
          Ti     6  22   3  p  1/2      -1.648666
          Ti     6  22   3  p  3/2      -1.600872     6    18    core     -

          V      7  23   1  s  1/2    -391.995133     2     2    core     -
          V      7  23   2  s  1/2     -42.931328     2     4    core     -
          V      7  23   2  p  1/2     -36.057720
          V      7  23   2  p  3/2     -35.537305     6    10    core     -
          V      7  23   3  s  1/2      -3.897394     2    12    core     -
          V      7  23   3  p  1/2      -2.044126
          V      7  23   3  p  3/2      -1.983069     6    18    core     -

          Cr     8  24   1  s  1/2    -430.247701     2     2    core     -
          Cr     8  24   2  s  1/2     -48.037864     2     4    core     -
          Cr     8  24   2  p  1/2     -40.732991
          Cr     8  24   2  p  3/2     -40.098878     6    10    core     -
          Cr     8  24   3  s  1/2      -4.451777     2    12    core     -
          Cr     8  24   3  p  1/2      -2.424004
          Cr     8  24   3  p  3/2      -2.347507     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.30358077      -345268.809    -0.997
   1   1s1/2  1/2  -1   2    -109.30355743       345268.844     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.65566231       -23327.473    -1.000
   1   2s1/2  1/2  -1   3      -6.65563448        23327.468     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.86832215        -3542.180    -1.000
   1   2p3/2 -1/2  -2   4      -3.86831101        -1181.749    -0.332
   1   2p1/2 -1/2   1   5      -3.90060986        -6001.443     0.332
   1   2p3/2  1/2  -2   3      -3.86829989         1179.708     0.334
   1   2p1/2  1/2   1   3      -3.90062098         6003.480    -0.334
   1   2p3/2  3/2  -2   3      -3.86828876         3542.184     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    -355.56117844     -1761374.326    -0.992
   2   1s1/2  1/2  -1   2    -355.56117296      1761374.323     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.05727170      -154135.586    -0.999
   2   2s1/2  1/2  -1   3     -38.05720586       154135.917     0.999
                                                      0.331    -0.000

   2   2p3/2 -3/2  -2  10     -31.19145833       -25849.937    -0.998
   2   2p3/2 -1/2  -2   3     -31.19144050        -8617.568    -0.333
   2   2p1/2 -1/2   1   5     -31.61449457       -45073.487     0.332
   2   2p3/2  1/2  -2   3     -31.19142268         8615.743     0.333
   2   2p1/2  1/2   1   3     -31.61451208        45075.255    -0.332
   2   2p3/2  3/2  -2   2     -31.19140486        25849.993     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32022199       -21110.591    -1.000
   2   3s1/2  1/2  -1   3      -3.32003156        21110.549     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.59256786        -2941.052    -1.000
   2   3p3/2 -1/2  -2   4      -1.59250474         -983.638    -0.330
   2   3p1/2 -1/2   1   5      -1.64012226        -5140.525     0.330
   2   3p3/2  1/2  -2   3      -1.59244179          977.097     0.337
   2   3p1/2  1/2   1   3      -1.64018528         5147.075    -0.337
   2   3p3/2  3/2  -2   3      -1.59237901         2941.041     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000155

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.97707953     -2023758.825    -0.991
   3   1s1/2  1/2  -1   2    -391.97707071      2023758.850     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.91369190      -180169.657    -0.998
   3   2s1/2  1/2  -1   3     -42.91353467       180170.478     0.998
                                                      0.821    -0.000

   3   2p3/2 -3/2  -2   9     -35.51954631       -30281.391    -0.998
   3   2p3/2 -1/2  -2   3     -35.51950418       -10095.875    -0.332
   3   2p1/2 -1/2   1   5     -36.03986641       -53021.086     0.332
   3   2p3/2  1/2  -2   3     -35.51946206        10091.767     0.333
   3   2p1/2  1/2   1   3     -36.03990772        53025.055    -0.332
   3   2p3/2  3/2  -2   2     -35.51941994        30281.530     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.88679480       -25261.532    -1.000
   3   3s1/2  1/2  -1   3      -3.88637942        25261.325     1.000
                                                     -0.207     0.000

   3   3p3/2 -3/2  -2  14      -1.97350523        -3570.550    -1.000
   3   3p3/2 -1/2  -2   4      -1.97336818        -1196.981    -0.327
   3   3p1/2 -1/2   1   5      -2.03417002        -6266.112     0.327
   3   3p3/2  1/2  -2   3      -1.97323175         1183.502     0.339
   3   3p1/2  1/2   1   3      -2.03430675         6279.636    -0.339
   3   3p3/2  3/2  -2   3      -1.97309592         3570.503     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.636
                                      (S)             0.639
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000144

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23773094     -2312240.704    -0.990
   4   1s1/2  1/2  -1   2    -430.23791829      2312237.902     0.990
                                                     -2.803     0.000

   4   2s1/2 -1/2  -1   7     -48.02113857      -209255.113    -0.998
   4   2s1/2  1/2  -1   3     -48.03561837       209175.691     0.998
                                                    -79.423     0.000

   4   2p3/2 -3/2  -2   9     -40.08360500       -35218.433    -0.998
   4   2p3/2 -1/2  -2   4     -40.08735902       -11565.047    -0.348
   4   2p1/2 -1/2   1   5     -40.72530853       -62092.578     0.347
   4   2p3/2  1/2  -2   3     -40.09115670        11918.775     0.317
   4   2p1/2  1/2   1   3     -40.72159319        61752.476    -0.316
   4   2p3/2  3/2  -2   3     -40.09499961        35205.011     0.998
                                                      0.203     0.000

   4   3s1/2 -1/2  -1  11      -4.42957145       -29861.777    -1.000
   4   3s1/2  1/2  -1   3      -4.46399843        29892.638     1.000
                                                     30.861    -0.000

   4   3p3/2 -3/2  -2  13      -2.32638972        -4263.624    -1.000
   4   3p3/2 -1/2  -2   4      -2.33479940        -1171.242    -0.634
   4   3p1/2 -1/2   1   5      -2.42797940        -7788.182     0.634
   4   3p3/2  1/2  -2   4      -2.34511862         2284.536    -0.113
   4   3p1/2  1/2   1   4      -2.41761487         6667.882     0.113
   4   3p3/2  3/2  -2   3      -2.35995825         4270.671     1.000
                                                      0.041    -0.000

  ---------------------------------------------------------
                                                    -51.121
                                      (S)           -51.364
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003941

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.30350053      -345270.220    -0.997
   5   1s1/2  1/2  -1   2    -109.30347817       345270.250     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.65286443       -23333.042    -1.000
   5   2s1/2  1/2  -1   3      -6.65283797        23333.036     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.86562754        -3543.491    -1.000
   5   2p3/2 -1/2  -2   4      -3.86561700        -1182.132    -0.332
   5   2p1/2 -1/2   1   5      -3.89792932        -6003.696     0.332
   5   2p3/2  1/2  -2   3      -3.86560646         1180.199     0.334
   5   2p1/2  1/2   1   3      -3.89793985         6005.625    -0.334
   5   2p3/2  3/2  -2   3      -3.86559593         3543.494     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    -355.57799238     -1761373.932    -0.992
   6   1s1/2  1/2  -1   2    -355.57798705      1761373.933     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.07386646      -154139.294    -0.999
   6   2s1/2  1/2  -1   3     -38.07378801       154139.695     0.999
                                                      0.401    -0.000

   6   2p3/2 -3/2  -2  10     -31.20814039       -25850.497    -0.998
   6   2p3/2 -1/2  -2   3     -31.20811923        -8617.927    -0.333
   6   2p1/2 -1/2   1   5     -31.63117934       -45074.273     0.332
   6   2p3/2  1/2  -2   3     -31.20809808         8615.761     0.333
   6   2p1/2  1/2   1   3     -31.63120012        45076.370    -0.332
   6   2p3/2  3/2  -2   2     -31.20807692        25850.566     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32981703       -21137.940    -1.000
   6   3s1/2  1/2  -1   3      -3.32958547        21137.908     1.000
                                                     -0.032     0.000

   6   3p3/2 -3/2  -2  14      -1.60098692        -2947.101    -1.000
   6   3p3/2 -1/2  -2   4      -1.60090993         -986.379    -0.329
   6   3p1/2 -1/2   1   5      -1.64862792        -5150.168     0.329
   6   3p3/2  1/2  -2   3      -1.60083319          978.408     0.338
   6   3p1/2  1/2   1   3      -1.64870473         5158.146    -0.337
   6   3p3/2  3/2  -2   3      -1.60075669         2947.092     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.367
                                      (S)             0.370
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000180

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.99513739     -2023758.547    -0.991
   7   1s1/2  1/2  -1   2    -391.99512895      2023758.575     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.93141638      -180173.727    -0.998
   7   2s1/2  1/2  -1   3     -42.93124057       180174.654     0.998
                                                      0.927    -0.000

   7   2p3/2 -3/2  -2   9     -35.53737550       -30282.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.53732854       -10096.322    -0.332
   7   2p1/2 -1/2   1   5     -36.05769703       -53021.925     0.332
   7   2p3/2  1/2  -2   3     -35.53728159        10091.742     0.333
   7   2p1/2  1/2   1   3     -36.05774307        53026.347    -0.332
   7   2p3/2  3/2  -2   2     -35.53723465        30282.172     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89762701       -25290.047    -1.000
   7   3s1/2  1/2  -1   3      -3.89716018        25289.822     1.000
                                                     -0.225     0.000

   7   3p3/2 -3/2  -2  14      -1.98329856        -3576.987    -1.000
   7   3p3/2 -1/2  -2   4      -1.98314443        -1199.978    -0.326
   7   3p1/2 -1/2   1   5      -2.04405041        -6276.290     0.326
   7   3p3/2  1/2  -2   3      -1.98299108         1184.829     0.340
   7   3p1/2  1/2   1   3      -2.04420410         6291.488    -0.340
   7   3p3/2  3/2  -2   3      -1.98283849         3576.935     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.726
                                      (S)             0.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000148

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24760687     -2312240.826    -0.990
   8   1s1/2  1/2  -1   2    -430.24779604      2312237.997     0.990
                                                     -2.830     0.000

   8   2s1/2 -1/2  -1   7     -48.03055235      -209258.545    -0.998
   8   2s1/2  1/2  -1   3     -48.04517756       209178.325     0.998
                                                    -80.221     0.000

   8   2p3/2 -3/2  -2   9     -40.09312384       -35218.987    -0.998
   8   2p3/2 -1/2  -2   4     -40.09691506       -11563.530    -0.348
   8   2p1/2 -1/2   1   5     -40.73491306       -62095.015     0.347
   8   2p3/2  1/2  -2   3     -40.10075081        11920.805     0.317
   8   2p1/2  1/2   1   3     -40.73116048        61751.501    -0.316
   8   2p3/2  3/2  -2   3     -40.10463272        35205.430     0.998
                                                      0.205     0.000

   8   3s1/2 -1/2  -1  11      -4.43438944       -29881.684    -1.000
   8   3s1/2  1/2  -1   3      -4.46916535        29912.801     1.000
                                                     31.117    -0.000

   8   3p3/2 -3/2  -2  13      -2.33055058        -4268.181    -1.000
   8   3p3/2 -1/2  -2   4      -2.33902596        -1172.102    -0.636
   8   3p1/2 -1/2   1   5      -2.43250944        -7796.737     0.636
   8   3p3/2  1/2  -2   4      -2.34943700         2297.391    -0.117
   8   3p1/2  1/2   1   4      -2.42205280         6664.387     0.117
   8   3p3/2  3/2  -2   3      -2.36446491         4275.279     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -51.692
                                      (S)           -51.934
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003675


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0344282542
                  INT       -0.0344282542     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007690285
                  INT       -0.0007690285     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004905
                  INT       -0.0000004905     RAT   1.0000000001
 IT   2  charge   DNS       -0.0316744162
                  INT       -0.0316744162     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019414477
                  INT       -0.0019414477     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002104912
                  INT       -0.0002104912     RAT   1.0000000000
 IT   3  charge   DNS       -0.0141345857
                  INT       -0.0141345857     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040237664
                  INT       -0.0040237664     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000601337
                  INT       -0.0000601337     RAT   1.0000000000
 IT   4  charge   DNS       -0.0009372347
                  INT       -0.0009372347     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017731607
                  INT       -0.0017731607     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001083232
                  INT        0.0001083232     RAT   1.0000000000
 IT   5  charge   DNS       -0.0342037936
                  INT       -0.0342037936     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006272792
                  INT       -0.0006272792     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000189763
                  INT       -0.0000189763     RAT   1.0000000000
 IT   6  charge   DNS       -0.0445553235
                  INT       -0.0445553235     RAT   1.0000000000
 IT   6  spin     DNS       -0.0031736435
                  INT       -0.0031736435     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001321741
                  INT       -0.0001321741     RAT   1.0000000000
 IT   7  charge   DNS       -0.0337854448
                  INT       -0.0337854448     RAT   1.0000000000
 IT   7  spin     DNS       -0.0051897446
                  INT       -0.0051897446     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000696852
                  INT       -0.0000696852     RAT   1.0000000000
 IT   8  charge   DNS       -0.0183798183
                  INT       -0.0183798183     RAT   1.0000000000
 IT   8  spin     DNS        0.0014604537
                  INT        0.0014604537     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002323722
                  INT       -0.0002323722     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2770626028
 <SCF>:     TOTDOSEF    27.8858681917  TOTDOSEFX   27.8858681917

 <CHRDNS>:  TOTNOS       9.2770626028  DQ           0.2770626028
 <CHRDNS>:  TOTDOS      27.8858681917  TOTDOSX     27.8858681917


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.27706260 els.
 E_F CORRECTION     -0.00993559
 NEW FERMI ENERGY    0.72520364


  33 E= 0.7252 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1528   1.0254    0.0035  -0.0023  -0.00000  0.00000    -6.06 s      0.03
  p    1.2425   1.5188   -0.0340  -0.0081   0.00130 -0.00000     0.04 ns     0.00
  d    1.6825   0.3421   -0.0093   0.0026  -0.00632 -0.00008    -0.03 cor    0.03
  f    0.3518   0.0620   -0.0081   0.0009  -0.00153  0.00003   -0.01
 sum   3.4297   2.9483   -0.0478  -0.0069  -0.00655 -0.00006    -6.06 v+c   -6.03
 E_band         1.34980961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1622   0.5725   -0.0013  -0.0021   0.00000  0.00000   -10.44 s      0.29
  p    1.9074   0.7262   -0.1697  -0.0007   0.00215 -0.00006    -0.06 ns    -0.00
  d   13.9660   2.5297   -0.5308  -0.0152   0.04010 -0.00141    -0.24 cor    0.28
  f    0.3746   0.0705   -0.0086   0.0008  -0.00151  0.00003   -0.01
 sum  16.4102   3.8989   -0.7105  -0.0171   0.04074 -0.00144   -10.76 v+c  -10.47
 E_band         2.27768210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1584   0.6219   -0.0006  -0.0022   0.00000  0.00000   -11.08 s      0.64
  p    1.7321   0.8056   -0.1376  -0.0022   0.00196 -0.00004    -0.02 ns    -0.00
  d   15.6312   3.5297   -0.3711  -0.0349   0.05046 -0.00066    -0.07 cor    0.64
  f    0.3641   0.0676   -0.0084   0.0008  -0.00150  0.00003   -0.01
 sum  17.8858   5.0248   -0.5177  -0.0385   0.05092 -0.00068   -11.19 v+c  -10.55
 E_band         2.96375561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1586   0.6605   -0.0011   0.0033   0.00000 -0.00000    21.64 s    -51.36
  p    1.6631   0.8597   -0.1370   0.0064   0.00208 -0.00010    -0.19 ns     0.24
  d   15.9344   4.5657   -1.1037   0.3277   0.14336 -0.00372    -2.70 cor  -51.12
  f    0.3527   0.0648   -0.0068   0.0011  -0.00143  0.00003   -0.01
 sum  18.1087   6.1507   -1.2487   0.3385   0.14400 -0.00379    18.74 v+c  -32.38
 E_band         3.64511524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2062   1.0123    0.0067  -0.0024  -0.00000  0.00000    -6.46 s      0.02
  p    1.2490   1.5024   -0.0303  -0.0079   0.00118 -0.00000     0.03 ns     0.00
  d    1.8397   0.3589   -0.0573   0.0034  -0.00727 -0.00014    -0.03 cor    0.02
  f    0.3323   0.0634   -0.0143   0.0010  -0.00167  0.00002   -0.01
 sum   3.6273   2.9369   -0.0951  -0.0059  -0.00776 -0.00013    -6.47 v+c   -6.45
 E_band         1.33417693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1909   0.5666    0.0002  -0.0020  -0.00000  0.00000    -9.72 s      0.37
  p    1.7406   0.7499   -0.1385  -0.0010   0.00163 -0.00004    -0.04 ns    -0.00
  d   12.0027   2.5163   -0.3978  -0.0220   0.02654 -0.00106    -0.15 cor    0.37
  f    0.3666   0.0717   -0.0153   0.0010  -0.00177  0.00001   -0.01
 sum  14.3008   3.9044   -0.5514  -0.0239   0.02640 -0.00108    -9.92 v+c   -9.55
 E_band         2.24830434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1902   0.6150    0.0010  -0.0021  -0.00000  0.00000   -10.56 s      0.73
  p    1.6085   0.8255   -0.1140  -0.0023   0.00150 -0.00003    -0.01 ns    -0.00
  d   15.7188   3.5206   -0.1479  -0.0426   0.03005 -0.00052    -0.01 cor    0.73
  f    0.3544   0.0689   -0.0149   0.0010  -0.00173  0.00002   -0.01
 sum  17.8719   5.0300   -0.2758  -0.0461   0.02982 -0.00053   -10.59 v+c   -9.86
 E_band         2.93048221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7252 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1932   0.6508    0.0007   0.0034  -0.00000 -0.00000    21.87 s    -51.93
  p    1.5655   0.8733   -0.1154   0.0064   0.00165 -0.00009    -0.17 ns     0.24
  d   18.5133   4.5091   -0.0940   0.3596   0.15636 -0.00526    -3.45 cor  -51.69
  f    0.3419   0.0661   -0.0133   0.0012  -0.00166  0.00002   -0.01
 sum  20.6140   6.0992   -0.2220   0.3706   0.15634 -0.00533    18.24 v+c  -33.45
 E_band         3.58599654 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.8859   9.0000             0.1418           -0.00321
 E_band         5.08297333 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.948264361587334     
 <SCF>:   QEL    21.898941302446850     
 <SCF>:   QEL    23.024805031324529     
 <SCF>:   QEL    24.150688352161914     
 <SCF>:   QEL    12.936901581203356     
 <SCF>:   QEL    21.904421335241292     
 <SCF>:   QEL    23.029958205553282     
 <SCF>:   QEL    24.099182474152787     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94826  -0.05174   0.00000    1   0.00937  -0.00656
       2   721  22  21.89894  -0.10106  -0.00000    1   0.00937  -0.00656
       3   721  23  23.02481   0.02481  -0.00000    1   0.00937  -0.00656
       4   721  24  24.15069   0.15069   0.00000    1   0.00937  -0.00656
       5   721  13  12.93690  -0.06310   0.00000    2  -0.00937   0.00656
       6   721  22  21.90442  -0.09558  -0.00000    2  -0.00937   0.00656
       7   721  23  23.02996   0.02996  -0.00000    2  -0.00937   0.00656
       8   721  24  24.09918   0.09918  -0.00000    2  -0.00937   0.00656

     total energy       -3090.28475570

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759711
 *******************************************************************************

     rms-error for type  1:  V =  8.9772D-01     B =  3.0857D-03
     rms-error for type  2:  V =  3.3272D-01     B =  3.7353D-03
     rms-error for type  3:  V =  2.9308D-01     B =  7.1693D-03
     rms-error for type  4:  V =  8.9174D-01     B =  3.8226D-02
     rms-error for type  5:  V =  1.1028D+00     B =  2.7359D-03
     rms-error for type  6:  V =  2.7461D-01     B =  5.4497D-03
     rms-error for type  7:  V =  3.7361D-01     B =  8.5082D-03
     rms-error for type  8:  V =  3.8730D-01     B =  3.3840D-02
     iter.   6     average:  V =  1.1028D+00     B =  3.8226D-02

     execution time for last iteration        11.018 sec


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


 *******************************************************************************
   6 ERR 0.110E+01 0.382E-01 EF  0.72520 -0.00994 D  27.886 M   0.1418  -0.0032
     ETOT      -3090.28475570    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.611

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.323183     2     2    core     -
          Al     1  13   2  s  1/2      -6.674312     2     4    core     -
          Al     1  13   2  p  1/2      -3.919183
          Al     1  13   2  p  3/2      -3.886862     6    10    core     -

          Ti     2  22   1  s  1/2    -355.594622     2     2    core     -
          Ti     2  22   2  s  1/2     -38.090380     2     4    core     -
          Ti     2  22   2  p  1/2     -31.647828
          Ti     2  22   2  p  3/2     -31.224737     6    10    core     -
          Ti     2  22   3  s  1/2      -3.340676     2    12    core     -
          Ti     2  22   3  p  1/2      -1.659294
          Ti     2  22   3  p  3/2      -1.611452     6    18    core     -

          V      3  23   1  s  1/2    -392.010862     2     2    core     -
          V      3  23   2  s  1/2     -42.947386     2     4    core     -
          V      3  23   2  p  1/2     -36.073859
          V      3  23   2  p  3/2     -35.553433     6    10    core     -
          V      3  23   3  s  1/2      -3.905605     2    12    core     -
          V      3  23   3  p  1/2      -2.051843
          V      3  23   3  p  3/2      -1.990706     6    18    core     -

          Cr     4  24   1  s  1/2    -430.254769     2     2    core     -
          Cr     4  24   2  s  1/2     -48.051969     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746329
          Cr     4  24   2  p  3/2     -40.112271     6    10    core     -
          Cr     4  24   3  s  1/2      -4.462830     2    12    core     -
          Cr     4  24   3  p  1/2      -2.434411
          Cr     4  24   3  p  3/2      -2.357817     6    18    core     -

          Al     5  13   1  s  1/2    -109.327749     2     2    core     -
          Al     5  13   2  s  1/2      -6.675702     2     4    core     -
          Al     5  13   2  p  1/2      -3.920710
          Al     5  13   2  p  3/2      -3.888374     6    10    core     -

          Ti     6  22   1  s  1/2    -355.609982     2     2    core     -
          Ti     6  22   2  s  1/2     -38.105866     2     4    core     -
          Ti     6  22   2  p  1/2     -31.663361
          Ti     6  22   2  p  3/2     -31.240265     6    10    core     -
          Ti     6  22   3  s  1/2      -3.349873     2    12    core     -
          Ti     6  22   3  p  1/2      -1.667472
          Ti     6  22   3  p  3/2      -1.619523     6    18    core     -

          V      7  23   1  s  1/2    -392.026937     2     2    core     -
          V      7  23   2  s  1/2     -42.963471     2     4    core     -
          V      7  23   2  p  1/2     -36.090004
          V      7  23   2  p  3/2     -35.569572     6    10    core     -
          V      7  23   3  s  1/2      -3.915843     2    12    core     -
          V      7  23   3  p  1/2      -2.061231
          V      7  23   3  p  3/2      -1.999983     6    18    core     -

          Cr     8  24   1  s  1/2    -430.268634     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065543     2     4    core     -
          Cr     8  24   2  p  1/2     -40.759989
          Cr     8  24   2  p  3/2     -40.125922     6    10    core     -
          Cr     8  24   3  s  1/2      -4.471748     2    12    core     -
          Cr     8  24   3  p  1/2      -2.442711
          Cr     8  24   3  p  3/2      -2.366022     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32320006      -345270.410    -0.997
   1   1s1/2  1/2  -1   2    -109.32316580       345270.463     0.997
                                                      0.053    -0.000

   1   2s1/2 -1/2  -1  12      -6.67433276       -23332.889    -1.000
   1   2s1/2  1/2  -1   3      -6.67429179        23332.882     1.000
                                                     -0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.88688641        -3543.370    -1.000
   1   2p3/2 -1/2  -2   4      -3.88686999        -1182.632    -0.332
   1   2p1/2 -1/2   1   5      -3.91917474        -6002.946     0.332
   1   2p3/2  1/2  -2   3      -3.88685358         1179.623     0.335
   1   2p1/2  1/2   1   3      -3.91919114         6005.949    -0.334
   1   2p3/2  3/2  -2   3      -3.88683719         3543.376     1.000
                                                      0.000     0.000

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


          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    -355.59462611     -1761373.478    -0.992
   2   1s1/2  1/2  -1   2    -355.59461808      1761373.474     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.09042825      -154143.380    -0.999
   2   2s1/2  1/2  -1   3     -38.09033100       154143.869     0.999
                                                      0.489    -0.000

   2   2p3/2 -3/2  -2  10     -31.22477681       -25851.068    -0.998
   2   2p3/2 -1/2  -2   3     -31.22475049        -8618.384    -0.333
   2   2p1/2 -1/2   1   5     -31.64781482       -45074.981     0.332
   2   2p3/2  1/2  -2   3     -31.22472417         8615.689     0.333
   2   2p1/2  1/2   1   3     -31.64784068        45077.592    -0.332
   2   2p3/2  3/2  -2   2     -31.22469785        25851.151     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.34081757       -21153.173    -1.000
   2   3s1/2  1/2  -1   3      -3.34053515        21153.118     1.000
                                                     -0.055     0.000

   2   3p3/2 -3/2  -2  14      -1.61159267        -2950.586    -1.000
   2   3p3/2 -1/2  -2   4      -1.61149883         -988.423    -0.328
   2   3p1/2 -1/2   1   5      -1.65924711        -5155.257     0.328
   2   3p3/2  1/2  -2   3      -1.61140536          978.712     0.338
   2   3p1/2  1/2   1   3      -1.65934069         5164.979    -0.338
   2   3p3/2  3/2  -2   3      -1.61131225         2950.572     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.426
                                      (S)             0.429
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000228

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.01086845     -2023757.129    -0.991
   3   1s1/2  1/2  -1   2    -392.01085541      2023757.168     0.991
                                                      0.039    -0.000

   3   2s1/2 -1/2  -1   7     -42.94750620      -180178.811    -0.998
   3   2s1/2  1/2  -1   3     -42.94726571       180180.069     0.998
                                                      1.259    -0.000

   3   2p3/2 -3/2  -2   9     -35.55352976       -30282.631    -0.998
   3   2p3/2 -1/2  -2   3     -35.55346536       -10097.388    -0.332
   3   2p1/2 -1/2   1   5     -36.07382703       -53022.164     0.331
   3   2p3/2  1/2  -2   3     -35.55340098        10091.107     0.333
   3   2p1/2  1/2   1   3     -36.07389018        53028.229    -0.332
   3   2p3/2  3/2  -2   3     -35.55333661        30282.844     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.90592237       -25313.745    -1.000
   3   3s1/2  1/2  -1   3      -3.90528717        25313.429     1.000
                                                     -0.317     0.000

   3   3p3/2 -3/2  -2  14      -1.99101853        -3582.062    -1.000
   3   3p3/2 -1/2  -2   4      -1.99080842        -1204.470    -0.324
   3   3p1/2 -1/2   1   5      -2.05174019        -6282.224     0.324
   3   3p3/2  1/2  -2   3      -1.99059975         1183.855     0.342
   3   3p1/2  1/2   1   3      -2.05194932         6302.907    -0.342
   3   3p3/2  3/2  -2   3      -1.99039250         3581.991     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.976
                                      (S)             0.981
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000215

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25468797     -2312229.057    -0.990
   4   1s1/2  1/2  -1   2    -430.25484955      2312226.418     0.990
                                                     -2.638     0.000

   4   2s1/2 -1/2  -1   7     -48.04501661      -209247.296    -0.998
   4   2s1/2  1/2  -1   3     -48.05892181       209170.835     0.998
                                                    -76.461     0.000

   4   2p3/2 -3/2  -2   9     -40.10680424       -35216.025    -0.998
   4   2p3/2 -1/2  -2   4     -40.11040843       -11571.101    -0.348
   4   2p1/2 -1/2   1   5     -40.74815297       -62082.211     0.347
   4   2p3/2  1/2  -2   3     -40.11405284        11910.546     0.317
   4   2p1/2  1/2   1   3     -40.74458783        61755.881    -0.316
   4   2p3/2  3/2  -2   3     -40.11773889        35203.105     0.998
                                                      0.195     0.000

   4   3s1/2 -1/2  -1  11      -4.44629868       -29907.479    -1.000
   4   3s1/2  1/2  -1   3      -4.47936281        29937.400     1.000
                                                     29.922    -0.000

   4   3p3/2 -3/2  -2  13      -2.34169963        -4274.026    -1.000
   4   3p3/2 -1/2  -2   4      -2.34986836        -1176.204    -0.625
   4   3p1/2 -1/2   1   5      -2.44238329        -7804.167     0.625
   4   3p3/2  1/2  -2   4      -2.35984058         2242.329    -0.093
   4   3p1/2  1/2   1   4      -2.43236727         6731.262     0.093
   4   3p3/2  3/2  -2   3      -2.37393647         4280.842     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -48.946
                                      (S)           -49.177
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003698

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.32776554      -345272.105    -0.997
   5   1s1/2  1/2  -1   2    -109.32773231       345272.151     0.997
                                                      0.047    -0.000

   5   2s1/2 -1/2  -1  12      -6.67572164       -23339.272    -1.000
   5   2s1/2  1/2  -1   3      -6.67568227        23339.264     1.000
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.88839723        -3544.878    -1.000
   5   2p3/2 -1/2  -2   4      -3.88838151        -1183.071    -0.332
   5   2p1/2 -1/2   1   5      -3.92070178        -6005.540     0.332
   5   2p3/2  1/2  -2   3      -3.88836580         1180.189     0.334
   5   2p1/2  1/2   1   3      -3.92071748         6008.416    -0.334
   5   2p3/2  3/2  -2   3      -3.88835010         3544.883     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.60998645     -1761372.786    -0.992
   6   1s1/2  1/2  -1   2    -355.60997828      1761372.790     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.10592710      -154146.076    -0.999
   6   2s1/2  1/2  -1   3     -38.10580574       154146.697     0.999
                                                      0.621    -0.000

   6   2p3/2 -3/2  -2  10     -31.24031400       -25851.422    -0.998
   6   2p3/2 -1/2  -2   3     -31.24028125        -8618.835    -0.333
   6   2p1/2 -1/2   1   5     -31.66334498       -45075.269     0.332
   6   2p3/2  1/2  -2   3     -31.24024851         8615.483     0.333
   6   2p1/2  1/2   1   3     -31.66337714        45078.514    -0.332
   6   2p3/2  3/2  -2   2     -31.24021577        25851.528     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35005193       -21178.908    -1.000
   6   3s1/2  1/2  -1   3      -3.34969408        21178.859     1.000
                                                     -0.050     0.000

   6   3p3/2 -3/2  -2  14      -1.61970086        -2956.314    -1.000
   6   3p3/2 -1/2  -2   4      -1.61958164         -991.662    -0.327
   6   3p1/2 -1/2   1   5      -1.66741361        -5163.734     0.326
   6   3p3/2  1/2  -2   3      -1.61946300          979.342     0.340
   6   3p1/2  1/2   1   3      -1.66753236         5176.065    -0.340
   6   3p3/2  3/2  -2   3      -1.61934495         2956.300     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.570
                                      (S)             0.574
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000275

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.02694385     -2023756.580    -0.991
   7   1s1/2  1/2  -1   2    -392.02693099      2023756.626     0.991
                                                      0.046    -0.000

   7   2s1/2 -1/2  -1   7     -42.96360931      -180181.589    -0.998
   7   2s1/2  1/2  -1   3     -42.96333275       180183.048     0.998
                                                      1.459    -0.000

   7   2p3/2 -3/2  -2   9     -35.56968235       -30283.008    -0.998
   7   2p3/2 -1/2  -2   3     -35.56960850       -10097.980    -0.332
   7   2p1/2 -1/2   1   5     -36.08996745       -53022.375     0.331
   7   2p3/2  1/2  -2   3     -35.56953467        10090.778     0.333
   7   2p1/2  1/2   1   3     -36.09003985        53029.327    -0.332
   7   2p3/2  3/2  -2   3     -35.56946086        30283.254     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91620877       -25339.393    -1.000
   7   3s1/2  1/2  -1   3      -3.91547677        25339.031     1.000
                                                     -0.362     0.000

   7   3p3/2 -3/2  -2  14      -2.00034402        -3587.907    -1.000
   7   3p3/2 -1/2  -2   4      -2.00010171        -1208.032    -0.323
   7   3p1/2 -1/2   1   5      -2.06111281        -6290.602     0.323
   7   3p3/2  1/2  -2   3      -1.99986131         1184.286     0.344
   7   3p1/2  1/2   1   3      -2.06135374         6314.428    -0.343
   7   3p3/2  3/2  -2   3      -1.99962278         3587.824     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.137
                                      (S)             1.143
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26855221     -2312229.090    -0.990
   8   1s1/2  1/2  -1   2    -430.26871673      2312226.408     0.990
                                                     -2.682     0.000

   8   2s1/2 -1/2  -1   7     -48.05847060      -209250.846    -0.998
   8   2s1/2  1/2  -1   3     -48.07261583       209173.068     0.998
                                                    -77.778     0.000

   8   2p3/2 -3/2  -2   9     -40.12036157       -35216.583    -0.998
   8   2p3/2 -1/2  -2   4     -40.12402723       -11568.470    -0.348
   8   2p1/2 -1/2   1   5     -40.76184502       -62085.632     0.347
   8   2p3/2  1/2  -2   3     -40.12773451        11913.773     0.317
   8   2p1/2  1/2   1   3     -40.75821838        61753.670    -0.316
   8   2p3/2  3/2  -2   3     -40.13148488        35203.441     0.998
                                                      0.199     0.000

   8   3s1/2 -1/2  -1  11      -4.45493043       -29928.700    -1.000
   8   3s1/2  1/2  -1   3      -4.48856688        29959.078     1.000
                                                     30.378    -0.000

   8   3p3/2 -3/2  -2  13      -2.34962175        -4278.944    -1.000
   8   3p3/2 -1/2  -2   4      -2.35789833        -1176.719    -0.628
   8   3p1/2 -1/2   1   5      -2.45085764        -7813.862     0.628
   8   3p3/2  1/2  -2   4      -2.36802173         2262.491    -0.100
   8   3p1/2  1/2   1   4      -2.44068986         6721.212     0.101
   8   3p3/2  3/2  -2   3      -2.38242258         4285.855     1.000
                                                      0.032    -0.000

  ---------------------------------------------------------
                                                    -49.853
                                      (S)           -50.083
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003457


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0336934982
                  INT       -0.0336934982     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007165328
                  INT       -0.0007165328     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000019862
                  INT       -0.0000019862     RAT   1.0000000000
 IT   2  charge   DNS       -0.0308347902
                  INT       -0.0308347902     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021035016
                  INT       -0.0021035016     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001961879
                  INT       -0.0001961879     RAT   1.0000000000
 IT   3  charge   DNS       -0.0137288620
                  INT       -0.0137288620     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041231921
                  INT       -0.0041231921     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000448193
                  INT       -0.0000448193     RAT   1.0000000000
 IT   4  charge   DNS       -0.0004861416
                  INT       -0.0004861416     RAT   1.0000000000
 IT   4  spin     DNS       -0.0015776871
                  INT       -0.0015776871     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001183342
                  INT        0.0001183342     RAT   1.0000000000
 IT   5  charge   DNS       -0.0335988780
                  INT       -0.0335988780     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005980072
                  INT       -0.0005980072     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000191242
                  INT       -0.0000191242     RAT   1.0000000000
 IT   6  charge   DNS       -0.0437859828
                  INT       -0.0437859828     RAT   1.0000000000
 IT   6  spin     DNS       -0.0030290167
                  INT       -0.0030290167     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001399611
                  INT       -0.0001399611     RAT   1.0000000000
 IT   7  charge   DNS       -0.0325055578
                  INT       -0.0325055578     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050331898
                  INT       -0.0050331898     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000698500
                  INT       -0.0000698500     RAT   1.0000000000
 IT   8  charge   DNS       -0.0151000506
                  INT       -0.0151000506     RAT   1.0000000000
 IT   8  spin     DNS        0.0016632424
                  INT        0.0016632424     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001778154
                  INT       -0.0001778154     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2886846692
 <SCF>:     TOTDOSEF    28.7068127132  TOTDOSEFX   28.7068127132

 <CHRDNS>:  TOTNOS       9.2886846692  DQ           0.2886846692
 <CHRDNS>:  TOTDOS      28.7068127132  TOTDOSX     28.7068127132


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.28868467 els.
 E_F CORRECTION     -0.01005631
 NEW FERMI ENERGY    0.71514733


  33 E= 0.7151 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1558   1.0271    0.0033  -0.0022  -0.00000  0.00000    -5.83 s      0.05
  p    1.3156   1.5107   -0.0399  -0.0078   0.00137  0.00000     0.04 ns     0.00
  d    1.6871   0.3356   -0.0100   0.0025  -0.00659 -0.00009    -0.03 cor    0.05
  f    0.3552   0.0611   -0.0088   0.0008  -0.00163  0.00002   -0.01
 sum   3.5137   2.9345   -0.0554  -0.0066  -0.00685 -0.00006    -5.83 v+c   -5.79
 E_band         1.32041080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1687   0.5701   -0.0016  -0.0021   0.00000  0.00000   -10.15 s      0.43
  p    2.0542   0.7122   -0.1816  -0.0002   0.00238 -0.00006    -0.07 ns    -0.00
  d   14.1259   2.5592   -0.5221  -0.0175   0.04454 -0.00135    -0.22 cor    0.43
  f    0.3781   0.0693   -0.0094   0.0008  -0.00161  0.00002   -0.01
 sum  16.7270   3.9108   -0.7147  -0.0190   0.04531 -0.00139   -10.46 v+c  -10.03
 E_band         2.25427491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1653   0.6167   -0.0009  -0.0022   0.00000  0.00000   -10.89 s      0.98
  p    1.8798   0.7861   -0.1516  -0.0017   0.00220 -0.00004    -0.03 ns    -0.01
  d   15.9042   3.5472   -0.3324  -0.0380   0.05216 -0.00057    -0.04 cor    0.98
  f    0.3662   0.0663   -0.0092   0.0008  -0.00159  0.00002   -0.01
 sum  18.3155   5.0163   -0.4940  -0.0411   0.05277 -0.00058   -10.97 v+c   -9.99
 E_band         2.92150077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1660   0.6526   -0.0015   0.0031   0.00000 -0.00000    20.39 s    -49.18
  p    1.8157   0.8343   -0.1533   0.0065   0.00236 -0.00010    -0.19 ns     0.23
  d   16.4227   4.5525   -1.0574   0.3232   0.15057 -0.00379    -2.73 cor  -48.95
  f    0.3538   0.0634   -0.0076   0.0010  -0.00152  0.00003   -0.01
 sum  18.7581   6.1028   -1.2198   0.3337   0.15141 -0.00387    17.46 v+c  -31.49
 E_band         3.57460667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2091   1.0168    0.0061  -0.0023  -0.00000  0.00000    -6.19 s      0.04
  p    1.3127   1.5005   -0.0365  -0.0075   0.00122 -0.00000     0.03 ns     0.00
  d    1.8447   0.3524   -0.0551   0.0033  -0.00760 -0.00014    -0.03 cor    0.04
  f    0.3359   0.0622   -0.0139   0.0009  -0.00175  0.00002   -0.01
 sum   3.7025   2.9319   -0.0995  -0.0056  -0.00812 -0.00012    -6.20 v+c   -6.16
 E_band         1.30703423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1976   0.5640   -0.0003  -0.0019   0.00000  0.00000    -9.38 s      0.57
  p    1.8671   0.7358   -0.1506  -0.0006   0.00179 -0.00004    -0.04 ns    -0.00
  d   12.3742   2.5439   -0.3938  -0.0222   0.02934 -0.00108    -0.16 cor    0.57
  f    0.3694   0.0701   -0.0150   0.0010  -0.00184  0.00001   -0.01
 sum  14.8082   3.9137   -0.5597  -0.0237   0.02928 -0.00111    -9.59 v+c   -9.02
 E_band         2.22474303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1972   0.6096    0.0004  -0.0021  -0.00000  0.00000   -10.30 s      1.14
  p    1.7359   0.8061   -0.1274  -0.0018   0.00167 -0.00003    -0.01 ns    -0.01
  d   16.1875   3.5430   -0.1537  -0.0440   0.03361 -0.00050    -0.00 cor    1.14
  f    0.3561   0.0671   -0.0146   0.0010  -0.00179  0.00002   -0.01
 sum  18.4767   5.0258   -0.2952  -0.0469   0.03348 -0.00051   -10.33 v+c   -9.19
 E_band         2.89314476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7151 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.6443    0.0001   0.0033  -0.00000 -0.00000    21.06 s    -50.08
  p    1.6933   0.8512   -0.1300   0.0065   0.00183 -0.00009    -0.17 ns     0.23
  d   18.9254   4.6041   -0.1758   0.3597   0.17021 -0.00475    -3.28 cor  -49.85
  f    0.3433   0.0644   -0.0130   0.0012  -0.00172  0.00002   -0.01
 sum  21.1623   6.1640   -0.3187   0.3707   0.17033 -0.00482    17.60 v+c  -32.25
 E_band         3.58203104 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.7068   9.0000             0.1396           -0.00309
 E_band         5.01795092 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.934458805624562     
 <SCF>:   QEL    21.910757710877196     
 <SCF>:   QEL    23.016297350716908     
 <SCF>:   QEL    24.102819723723954     
 <SCF>:   QEL    12.931860070057553     
 <SCF>:   QEL    21.913728147575686     
 <SCF>:   QEL    23.025813953111491     
 <SCF>:   QEL    24.164021662638312     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93446  -0.06554  -0.00000    1  -0.00730   0.00511
       2   721  22  21.91076  -0.08924   0.00000    1  -0.00730   0.00511
       3   721  23  23.01630   0.01630  -0.00000    1  -0.00730   0.00511
       4   721  24  24.10282   0.10282  -0.00000    1  -0.00730   0.00511
       5   721  13  12.93186  -0.06814  -0.00000    2   0.00730  -0.00511
       6   721  22  21.91373  -0.08627   0.00000    2   0.00730  -0.00511
       7   721  23  23.02581   0.02581  -0.00000    2   0.00730  -0.00511
       8   721  24  24.16402   0.16402  -0.00000    2   0.00730  -0.00511

     total energy       -3090.29304678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.756486
 *******************************************************************************

     rms-error for type  1:  V =  8.0915D-01     B =  2.5567D-03
     rms-error for type  2:  V =  1.4438D-01     B =  3.6285D-03
     rms-error for type  3:  V =  3.2172D-01     B =  6.6022D-03
     rms-error for type  4:  V =  4.6690D-01     B =  3.4094D-02
     rms-error for type  5:  V =  1.2274D+00     B =  2.2456D-03
     rms-error for type  6:  V =  2.4678D-01     B =  4.5305D-03
     rms-error for type  7:  V =  1.5463D-01     B =  7.3595D-03
     rms-error for type  8:  V =  8.7528D-01     B =  3.0721D-02
     iter.   7     average:  V =  1.2274D+00     B =  3.4094D-02

     execution time for last iteration        11.031 sec


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


 *******************************************************************************
   7 ERR 0.123E+01 0.341E-01 EF  0.71515 -0.01006 D  28.707 M   0.1396  -0.0031
     ETOT      -3090.29304678    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.620

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.334917     2     2    core     -
          Al     1  13   2  s  1/2      -6.685647     2     4    core     -
          Al     1  13   2  p  1/2      -3.930451
          Al     1  13   2  p  3/2      -3.898124     6    10    core     -

          Ti     2  22   1  s  1/2    -355.609019     2     2    core     -
          Ti     2  22   2  s  1/2     -38.105035     2     4    core     -
          Ti     2  22   2  p  1/2     -31.662521
          Ti     2  22   2  p  3/2     -31.239425     6    10    core     -
          Ti     2  22   3  s  1/2      -3.349558     2    12    core     -
          Ti     2  22   3  p  1/2      -1.667508
          Ti     2  22   3  p  3/2      -1.619591     6    18    core     -

          V      3  23   1  s  1/2    -392.025765     2     2    core     -
          V      3  23   2  s  1/2     -42.962778     2     4    core     -
          V      3  23   2  p  1/2     -36.089283
          V      3  23   2  p  3/2     -35.568851     6    10    core     -
          V      3  23   3  s  1/2      -3.914252     2    12    core     -
          V      3  23   3  p  1/2      -2.059813
          V      3  23   3  p  3/2      -1.998580     6    18    core     -

          Cr     4  24   1  s  1/2    -430.261347     2     2    core     -
          Cr     4  24   2  s  1/2     -48.062739     2     4    core     -
          Cr     4  24   2  p  1/2     -40.756645
          Cr     4  24   2  p  3/2     -40.122620     6    10    core     -
          Cr     4  24   3  s  1/2      -4.470910     2    12    core     -
          Cr     4  24   3  p  1/2      -2.441900
          Cr     4  24   3  p  3/2      -2.365220     6    18    core     -

          Al     5  13   1  s  1/2    -109.342208     2     2    core     -
          Al     5  13   2  s  1/2      -6.689598     2     4    core     -
          Al     5  13   2  p  1/2      -3.934546
          Al     5  13   2  p  3/2      -3.902203     6    10    core     -

          Ti     6  22   1  s  1/2    -355.624748     2     2    core     -
          Ti     6  22   2  s  1/2     -38.121070     2     4    core     -
          Ti     6  22   2  p  1/2     -31.678577
          Ti     6  22   2  p  3/2     -31.255477     6    10    core     -
          Ti     6  22   3  s  1/2      -3.359644     2    12    core     -
          Ti     6  22   3  p  1/2      -1.676589
          Ti     6  22   3  p  3/2      -1.628566     6    18    core     -

          V      7  23   1  s  1/2    -392.041149     2     2    core     -
          V      7  23   2  s  1/2     -42.978360     2     4    core     -
          V      7  23   2  p  1/2     -36.104893
          V      7  23   2  p  3/2     -35.584457     6    10    core     -
          V      7  23   3  s  1/2      -3.924642     2    12    core     -
          V      7  23   3  p  1/2      -2.069398
          V      7  23   3  p  3/2      -2.008062     6    18    core     -

          Cr     8  24   1  s  1/2    -430.271518     2     2    core     -
          Cr     8  24   2  s  1/2     -48.072832     2     4    core     -
          Cr     8  24   2  p  1/2     -40.766779
          Cr     8  24   2  p  3/2     -40.132749     6    10    core     -
          Cr     8  24   3  s  1/2      -4.477591     2    12    core     -
          Cr     8  24   3  p  1/2      -2.448059
          Cr     8  24   3  p  3/2      -2.371301     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.33493767      -345271.250    -0.997
   1   1s1/2  1/2  -1   2    -109.33489729       345271.313     0.997
                                                      0.063    -0.000

   1   2s1/2 -1/2  -1  12      -6.68567097       -23335.825    -1.000
   1   2s1/2  1/2  -1   3      -6.68562266        23335.816     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.89815293        -3544.013    -1.000
   1   2p3/2 -1/2  -2   4      -3.89813355        -1183.118    -0.332
   1   2p1/2 -1/2   1   5      -3.93044138        -6003.747     0.331
   1   2p3/2  1/2  -2   3      -3.89811419         1179.569     0.335
   1   2p1/2  1/2   1   3      -3.93046072         6007.291    -0.335
   1   2p3/2  3/2  -2   3      -3.89809486         3544.020     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.055
  *********************************************************


          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    -355.60902389     -1761372.618    -0.992
   2   1s1/2  1/2  -1   2    -355.60901464      1761372.613     0.992
                                                     -0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.10509399      -154146.362    -0.999
   2   2s1/2  1/2  -1   3     -38.10497682       154146.953     0.999
                                                      0.591    -0.000

   2   2p3/2 -3/2  -2  10     -31.23947249       -25851.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.23944082        -8618.782    -0.333
   2   2p1/2 -1/2   1   5     -31.66250557       -45075.328     0.332
   2   2p3/2  1/2  -2   3     -31.23940915         8615.540     0.333
   2   2p1/2  1/2   1   3     -31.66253667        45078.468    -0.332
   2   2p3/2  3/2  -2   2     -31.23937749        25851.532     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.34972884       -21173.309    -1.000
   2   3s1/2  1/2  -1   3      -3.34938802        21173.245     1.000
                                                     -0.064     0.000

   2   3p3/2 -3/2  -2  14      -1.61976031        -2955.087    -1.000
   2   3p3/2 -1/2  -2   4      -1.61964693         -990.947    -0.327
   2   3p1/2 -1/2   1   5      -1.66745198        -5161.945     0.327
   2   3p3/2  1/2  -2   3      -1.61953410          979.225     0.339
   2   3p1/2  1/2   1   3      -1.66756494         5173.680    -0.339
   2   3p3/2  3/2  -2   3      -1.61942179         2955.070     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.518
                                      (S)             0.522
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000273

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02577224     -2023755.730    -0.991
   3   1s1/2  1/2  -1   2    -392.02575699      2023755.777     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.96292450      -180182.190    -0.998
   3   2s1/2  1/2  -1   3     -42.96263177       180183.725     0.998
                                                      1.535    -0.000

   3   2p3/2 -3/2  -2   9     -35.56896883       -30282.990    -0.998
   3   2p3/2 -1/2  -2   3     -35.56889051       -10098.195    -0.332
   3   2p1/2 -1/2   1   5     -36.08924429       -53022.128     0.331
   3   2p3/2  1/2  -2   3     -35.56881221        10090.557     0.333
   3   2p1/2  1/2   1   3     -36.08932108        53029.503    -0.332
   3   2p3/2  3/2  -2   3     -35.56873393        30283.250     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.91463814       -25338.530    -1.000
   3   3s1/2  1/2  -1   3      -3.91386564        25338.142     1.000
                                                     -0.388     0.000

   3   3p3/2 -3/2  -2  14      -1.99896088        -3587.538    -1.000
   3   3p3/2 -1/2  -2   4      -1.99870501        -1208.593    -0.322
   3   3p1/2 -1/2   1   5      -2.05968830        -6289.316     0.322
   3   3p3/2  1/2  -2   3      -1.99845127         1183.525     0.344
   3   3p1/2  1/2   1   3      -2.05994260         6314.468    -0.344
   3   3p3/2  3/2  -2   3      -1.99819961         3587.450     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.187
                                      (S)             1.194
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000257

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26127325     -2312222.106    -0.990
   4   1s1/2  1/2  -1   2    -430.26142028      2312219.563     0.990
                                                     -2.544     0.000

   4   2s1/2 -1/2  -1   7     -48.05595501      -209241.062    -0.998
   4   2s1/2  1/2  -1   3     -48.06952338       209166.346     0.998
                                                    -74.716     0.000

   4   2p3/2 -3/2  -2   9     -40.11728753       -35214.330    -0.998
   4   2p3/2 -1/2  -2   4     -40.12080392       -11574.558    -0.347
   4   2p1/2 -1/2   1   5     -40.75842321       -62075.649     0.346
   4   2p3/2  1/2  -2   3     -40.12435859        11905.639     0.318
   4   2p1/2  1/2   1   3     -40.75494602        61757.382    -0.317
   4   2p3/2  3/2  -2   3     -40.12795285        35201.706     0.998
                                                      0.191     0.000

   4   3s1/2 -1/2  -1  11      -4.45478156       -29928.517    -1.000
   4   3s1/2  1/2  -1   3      -4.48703902        29957.910     1.000
                                                     29.392    -0.000

   4   3p3/2 -3/2  -2  13      -2.34949696        -4278.883    -1.000
   4   3p3/2 -1/2  -2   4      -2.35751908        -1179.009    -0.619
   4   3p1/2 -1/2   1   5      -2.44962344        -7811.092     0.619
   4   3p3/2  1/2  -2   4      -2.36728181         2217.269    -0.082
   4   3p1/2  1/2   1   4      -2.43981776         6766.178     0.082
   4   3p3/2  3/2  -2   3      -2.38094420         4285.570     1.000
                                                      0.033    -0.000

  ---------------------------------------------------------
                                                    -47.644
                                      (S)           -47.867
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003565

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.34222731      -345273.049    -0.997
   5   1s1/2  1/2  -1   2    -109.34218799       345273.105     0.997
                                                      0.056    -0.000

   5   2s1/2 -1/2  -1  12      -6.68962170       -23342.511    -1.000
   5   2s1/2  1/2  -1   3      -6.68957513        23342.502     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.90223111        -3545.596    -1.000
   5   2p3/2 -1/2  -2   4      -3.90221250        -1183.576    -0.332
   5   2p1/2 -1/2   1   5      -3.93453662        -6006.472     0.331
   5   2p3/2  1/2  -2   3      -3.90219390         1180.165     0.335
   5   2p1/2  1/2   1   3      -3.93455521         6009.877    -0.335
   5   2p3/2  3/2  -2   3      -3.90217532         3545.602     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62475294     -1761371.776    -0.992
   6   1s1/2  1/2  -1   2    -355.62474337      1761371.781     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.12114389      -154148.553    -0.999
   6   2s1/2  1/2  -1   3     -38.12099666       154149.307     0.999
                                                      0.754    -0.000

   6   2p3/2 -3/2  -2  10     -31.25553610       -25851.682    -0.998
   6   2p3/2 -1/2  -2   3     -31.25549641        -8619.281    -0.333
   6   2p1/2 -1/2   1   5     -31.67855716       -45075.362     0.332
   6   2p3/2  1/2  -2   3     -31.25545672         8615.218     0.333
   6   2p1/2  1/2   1   3     -31.67859614        45079.296    -0.332
   6   2p3/2  3/2  -2   2     -31.25541704        25851.810     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35986134       -21198.368    -1.000
   6   3s1/2  1/2  -1   3      -3.35942755        21198.306     1.000
                                                     -0.062     0.000

   6   3p3/2 -3/2  -2  14      -1.62878176        -2960.699    -1.000
   6   3p3/2 -1/2  -2   4      -1.62863710         -994.461    -0.325
   6   3p1/2 -1/2   1   5      -1.67651828        -5169.904     0.325
   6   3p3/2  1/2  -2   3      -1.62849330          979.528     0.341
   6   3p1/2  1/2   1   3      -1.67666221         5184.851    -0.341
   6   3p3/2  3/2  -2   3      -1.62835035         2960.682     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.692
                                      (S)             0.697
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000329

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04115646     -2023755.053    -0.991
   7   1s1/2  1/2  -1   2    -392.04114128      2023755.109     0.991
                                                      0.056    -0.000

   7   2s1/2 -1/2  -1   7     -42.97852942      -180184.226    -0.998
   7   2s1/2  1/2  -1   3     -42.97819087       180186.014     0.998
                                                      1.788    -0.000

   7   2p3/2 -3/2  -2   9     -35.58459256       -30283.228    -0.998
   7   2p3/2 -1/2  -2   3     -35.58450222       -10098.868    -0.332
   7   2p1/2 -1/2   1   5     -36.10484826       -53021.987     0.331
   7   2p3/2  1/2  -2   3     -35.58441190        10090.058     0.333
   7   2p1/2  1/2   1   3     -36.10493682        53030.491    -0.332
   7   2p3/2  3/2  -2   3     -35.58432161        30283.530     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92508949       -25362.313    -1.000
   7   3s1/2  1/2  -1   3      -3.92419521        25361.863     1.000
                                                     -0.450     0.000

   7   3p3/2 -3/2  -2  14      -2.00850199        -3592.995    -1.000
   7   3p3/2 -1/2  -2   4      -2.00820553        -1212.453    -0.320
   7   3p1/2 -1/2   1   5      -2.06925363        -6296.590     0.320
   7   3p3/2  1/2  -2   3      -2.00791192         1183.450     0.346
   7   3p1/2  1/2   1   3      -2.06954791         6325.692    -0.346
   7   3p3/2  3/2  -2   3      -2.00762109         3592.892     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.386
                                      (S)             1.394
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000271

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27144284     -2312222.067    -0.990
   8   1s1/2  1/2  -1   2    -430.27159356      2312219.468     0.990
                                                     -2.599     0.000

   8   2s1/2 -1/2  -1   7     -48.06589657      -209243.622    -0.998
   8   2s1/2  1/2  -1   3     -48.07976782       209167.245     0.998
                                                    -76.377     0.000

   8   2p3/2 -3/2  -2   9     -40.12729820       -35214.716    -0.998
   8   2p3/2 -1/2  -2   4     -40.13089220       -11571.128    -0.348
   8   2p1/2 -1/2   1   5     -40.76859791       -62079.430     0.347
   8   2p3/2  1/2  -2   3     -40.13452622        11909.603     0.317
   8   2p1/2  1/2   1   3     -40.76504309        61754.055    -0.316
   8   2p3/2  3/2  -2   3     -40.13820162        35201.812     0.998
                                                      0.195     0.000

   8   3s1/2 -1/2  -1  11      -4.46110475       -29945.359    -1.000
   8   3s1/2  1/2  -1   3      -4.49407873        29975.361     1.000
                                                     30.001    -0.000

   8   3p3/2 -3/2  -2  13      -2.35522564        -4282.840    -1.000
   8   3p3/2 -1/2  -2   4      -2.36338279        -1178.894    -0.624
   8   3p1/2 -1/2   1   5      -2.45599963        -7819.494     0.624
   8   3p3/2  1/2  -2   4      -2.37333512         2241.701    -0.091
   8   3p1/2  1/2   1   4      -2.44600354         6749.898     0.091
   8   3p3/2  3/2  -2   3      -2.38737642         4289.658     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -48.752
                                      (S)           -48.976
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003353


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324150754
                  INT       -0.0324150754     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006282300
                  INT       -0.0006282300     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000043914
                  INT        0.0000043914     RAT   1.0000000000
 IT   2  charge   DNS       -0.0329297105
                  INT       -0.0329297105     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012524364
                  INT       -0.0012524364     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002411478
                  INT       -0.0002411478     RAT   1.0000000000
 IT   3  charge   DNS       -0.0129770913
                  INT       -0.0129770913     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034286899
                  INT       -0.0034286899     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001074663
                  INT       -0.0001074663     RAT   1.0000000000
 IT   4  charge   DNS        0.0034042123
                  INT        0.0034042123     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000889856
                  INT       -0.0000889856     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000402265
                  INT        0.0000402265     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326427943
                  INT       -0.0326427943     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004842623
                  INT       -0.0004842623     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000086747
                  INT       -0.0000086747     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432590043
                  INT       -0.0432590043     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023843505
                  INT       -0.0023843505     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001567664
                  INT       -0.0001567664     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304811083
                  INT       -0.0304811083     RAT   1.0000000000
 IT   7  spin     DNS       -0.0046087129
                  INT       -0.0046087129     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000854270
                  INT       -0.0000854270     RAT   1.0000000000
 IT   8  charge   DNS       -0.0124966532
                  INT       -0.0124966532     RAT   1.0000000000
 IT   8  spin     DNS        0.0024870438
                  INT        0.0024870438     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002385164
                  INT       -0.0002385164     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1204555569
 <SCF>:     TOTDOSEF    30.7857183623  TOTDOSEFX   30.7857183623

 <CHRDNS>:  TOTNOS       9.1204555569  DQ           0.1204555569
 <CHRDNS>:  TOTDOS      30.7857183623  TOTDOSX     30.7857183623


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.12045556 els.
 E_F CORRECTION     -0.00391271
 NEW FERMI ENERGY    0.71123462


  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    0.1633   1.0295    0.0018  -0.0021  -0.00000  0.00000    -5.66 s      0.06
  p    1.5095   1.5107   -0.0595  -0.0075   0.00147  0.00000     0.03 ns     0.00
  d    1.6885   0.3343   -0.0172   0.0025  -0.00632 -0.00008    -0.03 cor    0.06
  f    0.3693   0.0608   -0.0114   0.0008  -0.00146  0.00002   -0.01
 sum   3.7306   2.9353   -0.0863  -0.0062  -0.00631 -0.00006    -5.66 v+c   -5.60
 E_band         1.30983031 [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    0.1864   0.5687   -0.0032  -0.0020   0.00000  0.00000    -9.85 s      0.52
  p    2.4571   0.7038   -0.2070   0.0002   0.00221 -0.00006    -0.08 ns    -0.00
  d   14.9776   2.5704   -0.5190  -0.0173   0.03144 -0.00128    -0.21 cor    0.52
  f    0.3943   0.0687   -0.0123   0.0008  -0.00141  0.00002   -0.01
 sum  18.0154   3.9116   -0.7415  -0.0183   0.03223 -0.00131   -10.14 v+c   -9.63
 E_band         2.24263141 [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    0.1821   0.6142   -0.0025  -0.0022   0.00000  0.00000   -10.65 s      1.19
  p    2.2609   0.7756   -0.1817  -0.0012   0.00221 -0.00005    -0.04 ns    -0.01
  d   17.1932   3.5606   -0.3999  -0.0380   0.04671 -0.00053    -0.03 cor    1.19
  f    0.3807   0.0656   -0.0119   0.0008  -0.00140  0.00002   -0.01
 sum  20.0169   5.0161   -0.5961  -0.0406   0.04751 -0.00055   -10.73 v+c   -9.54
 E_band         2.90658647 [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   0.6491   -0.0033   0.0030   0.00000 -0.00000    19.81 s    -47.87
  p    2.1880   0.8219   -0.1881   0.0067   0.00247 -0.00011    -0.19 ns     0.22
  d   17.6602   4.5726   -1.3416   0.3209   0.16152 -0.00373    -2.70 cor  -47.64
  f    0.3674   0.0628   -0.0102   0.0010  -0.00133  0.00003   -0.01
 sum  20.3979   6.1063   -1.5432   0.3317   0.16267 -0.00381    16.90 v+c  -30.74
 E_band         3.55937274 [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    0.2134   1.0211    0.0038  -0.0022  -0.00000  0.00000    -6.00 s      0.05
  p    1.4922   1.5046   -0.0541  -0.0072   0.00124  0.00000     0.03 ns     0.00
  d    1.8850   0.3516   -0.0519   0.0031  -0.00769 -0.00013    -0.03 cor    0.05
  f    0.3565   0.0619   -0.0162   0.0009  -0.00164  0.00001   -0.01
 sum   3.9471   2.9393   -0.1184  -0.0053  -0.00810 -0.00012    -6.01 v+c   -5.96
 E_band         1.29786691 [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    0.2122   0.5629   -0.0024  -0.0019   0.00000  0.00000    -9.14 s      0.70
  p    2.2146   0.7287   -0.1750  -0.0002   0.00177 -0.00004    -0.05 ns    -0.01
  d   12.9908   2.5680   -0.4585  -0.0226   0.02377 -0.00101    -0.14 cor    0.69
  f    0.3914   0.0695   -0.0176   0.0010  -0.00171  0.00001   -0.01
 sum  15.8091   3.9291   -0.6535  -0.0237   0.02382 -0.00104    -9.35 v+c   -8.66
 E_band         2.22149930 [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    0.2112   0.6072   -0.0017  -0.0021   0.00000  0.00000   -10.12 s      1.39
  p    2.0660   0.7964   -0.1543  -0.0014   0.00172 -0.00003    -0.02 ns    -0.01
  d   16.9685   3.5663   -0.2818  -0.0446   0.02934 -0.00043     0.02 cor    1.39
  f    0.3768   0.0665   -0.0170   0.0010  -0.00167  0.00001   -0.01
 sum  19.6225   5.0364   -0.4547  -0.0471   0.02939 -0.00044   -10.14 v+c   -8.75
 E_band         2.88476941 [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    0.2143   0.6401   -0.0023   0.0033   0.00000 -0.00000    20.54 s    -48.98
  p    2.0207   0.8380   -0.1608   0.0067   0.00195 -0.00009    -0.17 ns     0.22
  d   19.7489   4.5798   -0.4481   0.3589   0.16807 -0.00489    -3.33 cor  -48.75
  f    0.3627   0.0637   -0.0153   0.0011  -0.00159  0.00002   -0.01
 sum  22.3466   6.1215   -0.6265   0.3700   0.16843 -0.00497    17.02 v+c  -31.73
 E_band         3.54130487 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.7857   9.0000             0.1392           -0.00304
 E_band         4.99024254 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.935321351658347     
 <SCF>:   QEL    21.911619475490507     
 <SCF>:   QEL    23.016079572795100     
 <SCF>:   QEL    24.106309748779807     
 <SCF>:   QEL    12.939273904259950     
 <SCF>:   QEL    21.929136990331976     
 <SCF>:   QEL    23.036443511930052     
 <SCF>:   QEL    24.121490790161058     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93532  -0.06468  -0.00000    1  -0.00601   0.00421
       2   721  22  21.91162  -0.08838  -0.00000    1  -0.00601   0.00421
       3   721  23  23.01608   0.01608   0.00000    1  -0.00601   0.00421
       4   721  24  24.10631   0.10631  -0.00000    1  -0.00601   0.00421
       5   721  13  12.93927  -0.06073  -0.00000    2   0.00601  -0.00421
       6   721  22  21.92914  -0.07086  -0.00000    2   0.00601  -0.00421
       7   721  23  23.03644   0.03644   0.00000    2   0.00601  -0.00421
       8   721  24  24.12149   0.12149  -0.00000    2   0.00601  -0.00421

     total energy       -3090.29481384

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.755002
 *******************************************************************************

     rms-error for type  1:  V =  7.6403D-01     B =  2.1255D-03
     rms-error for type  2:  V =  1.2957D-01     B =  2.9640D-03
     rms-error for type  3:  V =  2.8846D-01     B =  5.6920D-03
     rms-error for type  4:  V =  4.6213D-01     B =  3.1576D-02
     rms-error for type  5:  V =  1.0559D+00     B =  1.9160D-03
     rms-error for type  6:  V =  7.8685D-02     B =  3.9727D-03
     rms-error for type  7:  V =  2.4523D-01     B =  6.5733D-03
     rms-error for type  8:  V =  3.5986D-01     B =  2.7878D-02
     iter.   8     average:  V =  1.0559D+00     B =  3.1576D-02

     execution time for last iteration        11.041 sec


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


 *******************************************************************************
   8 ERR 0.106E+01 0.316E-01 EF  0.71123 -0.00391 D  30.786 M   0.1392  -0.0030
     ETOT      -3090.29481384    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.628

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.352849     2     2    core     -
          Al     1  13   2  s  1/2      -6.703351     2     4    core     -
          Al     1  13   2  p  1/2      -3.948027
          Al     1  13   2  p  3/2      -3.915692     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623656     2     2    core     -
          Ti     2  22   2  s  1/2     -38.120801     2     4    core     -
          Ti     2  22   2  p  1/2     -31.678229
          Ti     2  22   2  p  3/2     -31.255133     6    10    core     -
          Ti     2  22   3  s  1/2      -3.358995     2    12    core     -
          Ti     2  22   3  p  1/2      -1.676156
          Ti     2  22   3  p  3/2      -1.628151     6    18    core     -

          V      3  23   1  s  1/2    -392.040695     2     2    core     -
          V      3  23   2  s  1/2     -42.979326     2     4    core     -
          V      3  23   2  p  1/2     -36.105733
          V      3  23   2  p  3/2     -35.585305     6    10    core     -
          V      3  23   3  s  1/2      -3.923665     2    12    core     -
          V      3  23   3  p  1/2      -2.068434
          V      3  23   3  p  3/2      -2.007092     6    18    core     -

          Cr     4  24   1  s  1/2    -430.263048     2     2    core     -
          Cr     4  24   2  s  1/2     -48.071520     2     4    core     -
          Cr     4  24   2  p  1/2     -40.764598
          Cr     4  24   2  p  3/2     -40.130633     6    10    core     -
          Cr     4  24   3  s  1/2      -4.479138     2    12    core     -
          Cr     4  24   3  p  1/2      -2.449476
          Cr     4  24   3  p  3/2      -2.372710     6    18    core     -

          Al     5  13   1  s  1/2    -109.363472     2     2    core     -
          Al     5  13   2  s  1/2      -6.710580     2     4    core     -
          Al     5  13   2  p  1/2      -3.955399
          Al     5  13   2  p  3/2      -3.923048     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638554     2     2    core     -
          Ti     6  22   2  s  1/2     -38.136301     2     4    core     -
          Ti     6  22   2  p  1/2     -31.693704
          Ti     6  22   2  p  3/2     -31.270607     6    10    core     -
          Ti     6  22   3  s  1/2      -3.369415     2    12    core     -
          Ti     6  22   3  p  1/2      -1.685637
          Ti     6  22   3  p  3/2      -1.637533     6    18    core     -

          V      7  23   1  s  1/2    -392.053376     2     2    core     -
          V      7  23   2  s  1/2     -42.992499     2     4    core     -
          V      7  23   2  p  1/2     -36.118879
          V      7  23   2  p  3/2     -35.598451     6    10    core     -
          V      7  23   3  s  1/2      -3.933031     2    12    core     -
          V      7  23   3  p  1/2      -2.077106
          V      7  23   3  p  3/2      -2.015677     6    18    core     -

          Cr     8  24   1  s  1/2    -430.270480     2     2    core     -
          Cr     8  24   2  s  1/2     -48.079091     2     4    core     -
          Cr     8  24   2  p  1/2     -40.772162
          Cr     8  24   2  p  3/2     -40.138197     6    10    core     -
          Cr     8  24   3  s  1/2      -4.484686     2    12    core     -
          Cr     8  24   3  p  1/2      -2.454603
          Cr     8  24   3  p  3/2      -2.377778     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35287330      -345272.318    -0.997
   1   1s1/2  1/2  -1   2    -109.35282414       345272.395     0.997
                                                      0.078    -0.000

   1   2s1/2 -1/2  -1  12      -6.70337996       -23339.778    -1.000
   1   2s1/2  1/2  -1   3      -6.70332115        23339.768     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.91572730        -3544.872    -1.000
   1   2p3/2 -1/2  -2   4      -3.91570369        -1183.794    -0.331
   1   2p1/2 -1/2   1   5      -3.94801525        -6004.788     0.331
   1   2p3/2  1/2  -2   3      -3.91568011         1179.470     0.335
   1   2p1/2  1/2   1   3      -3.94803882         6009.105    -0.335
   1   2p3/2  3/2  -2   3      -3.91565656         3544.880     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.068
  *********************************************************


          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    -355.62366168     -1761370.682    -0.992
   2   1s1/2  1/2  -1   2    -355.62365131      1761370.672     0.992
                                                     -0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.12087527      -154148.365    -0.999
   2   2s1/2  1/2  -1   3     -38.12072613       154149.125     0.999
                                                      0.760    -0.000

   2   2p3/2 -3/2  -2  10     -31.25519338       -25851.498    -0.998
   2   2p3/2 -1/2  -2   3     -31.25515324        -8619.243    -0.333
   2   2p1/2 -1/2   1   5     -31.67820977       -45075.011     0.332
   2   2p3/2  1/2  -2   3     -31.25511310         8615.134     0.333
   2   2p1/2  1/2   1   3     -31.67824919        45078.988    -0.332
   2   2p3/2  3/2  -2   2     -31.25507298        25851.628     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35921229       -21196.770    -1.000
   2   3s1/2  1/2  -1   3      -3.35877777        21196.692     1.000
                                                     -0.078     0.000

   2   3p3/2 -3/2  -2  14      -1.62836655        -2960.339    -1.000
   2   3p3/2 -1/2  -2   4      -1.62822183         -994.345    -0.325
   2   3p1/2 -1/2   1   5      -1.67608475        -5169.291     0.325
   2   3p3/2  1/2  -2   3      -1.62807798          979.402     0.341
   2   3p1/2  1/2   1   3      -1.67622875         5184.251    -0.341
   2   3p3/2  3/2  -2   3      -1.62793498         2960.318     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.667
                                      (S)             0.672
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000341

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04070348     -2023752.874    -0.991
   3   1s1/2  1/2  -1   2    -392.04068555      2023752.931     0.991
                                                      0.057    -0.000

   3   2s1/2 -1/2  -1   7     -42.97951519      -180183.979    -0.998
   3   2s1/2  1/2  -1   3     -42.97913747       180185.967     0.998
                                                      1.989    -0.000

   3   2p3/2 -3/2  -2   9     -35.58545579       -30282.910    -0.998
   3   2p3/2 -1/2  -2   3     -35.58535493       -10099.281    -0.332
   3   2p1/2 -1/2   1   5     -36.10568391       -53020.942     0.331
   3   2p3/2  1/2  -2   3     -35.58525411        10089.446     0.333
   3   2p1/2  1/2   1   3     -36.10578278        53030.436    -0.332
   3   2p3/2  3/2  -2   3     -35.58515333        30283.247     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92416257       -25366.819    -1.000
   3   3s1/2  1/2  -1   3      -3.92316800        25366.310     1.000
                                                     -0.509     0.000

   3   3p3/2 -3/2  -2  14      -2.00758155        -3593.820    -1.000
   3   3p3/2 -1/2  -2   4      -2.00725149        -1214.426    -0.319
   3   3p1/2 -1/2   1   5      -2.06827374        -6296.326     0.319
   3   3p3/2  1/2  -2   3      -2.00692498         1182.167     0.347
   3   3p1/2  1/2   1   3      -2.06860100         6328.696    -0.347
   3   3p3/2  3/2  -2   3      -2.00660189         3593.705     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.528
                                      (S)             1.536
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000322

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26298469     -2312211.116    -0.990
   4   1s1/2  1/2  -1   2    -430.26311032      2312208.715     0.990
                                                     -2.401     0.000

   4   2s1/2 -1/2  -1   7     -48.06499939      -209228.024    -0.998
   4   2s1/2  1/2  -1   3     -48.07804139       209156.052     0.998
                                                    -71.972     0.000

   4   2p3/2 -3/2  -2   9     -40.12551121       -35211.129    -0.998
   4   2p3/2 -1/2  -2   4     -40.12889049       -11579.777    -0.347
   4   2p1/2 -1/2   1   5     -40.76630411       -62064.454     0.346
   4   2p3/2  1/2  -2   3     -40.13230513        11897.810     0.318
   4   2p1/2  1/2   1   3     -40.76296411        61758.764    -0.317
   4   2p3/2  3/2  -2   3     -40.13575628        35198.970     0.998
                                                      0.184     0.000

   4   3s1/2 -1/2  -1  11      -4.46364759       -29948.878    -1.000
   4   3s1/2  1/2  -1   3      -4.49462974        29977.482     1.000
                                                     28.604    -0.000

   4   3p3/2 -3/2  -2  13      -2.35761258        -4283.751    -1.000
   4   3p3/2 -1/2  -2   4      -2.36539648        -1183.000    -0.611
   4   3p1/2 -1/2   1   5      -2.45681119        -7816.716     0.610
   4   3p3/2  1/2  -2   4      -2.37482165         2177.306    -0.064
   4   3p1/2  1/2   1   4      -2.44734432         6815.941     0.064
   4   3p3/2  3/2  -2   3      -2.38780896         4290.248     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -45.556
                                      (S)           -45.769
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003377

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.36349621      -345274.166    -0.997
   5   1s1/2  1/2  -1   2    -109.36344812       345274.235     0.997
                                                      0.069    -0.000

   5   2s1/2 -1/2  -1  12      -6.71060892       -23346.613    -1.000
   5   2s1/2  1/2  -1   3      -6.71055200        23346.601     1.000
                                                     -0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.92308235        -3546.492    -1.000
   5   2p3/2 -1/2  -2   4      -3.92305956        -1184.258    -0.331
   5   2p1/2 -1/2   1   5      -3.95538785        -6007.583     0.331
   5   2p3/2  1/2  -2   3      -3.92303681         1180.085     0.335
   5   2p1/2  1/2   1   3      -3.95541060         6011.749    -0.335
   5   2p3/2  3/2  -2   3      -3.92301409         3546.499     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.058
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63855942     -1761369.627    -0.992
   6   1s1/2  1/2  -1   2    -355.63854839      1761369.631     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.13639515      -154149.569    -0.999
   6   2s1/2  1/2  -1   3     -38.13620655       154150.541     0.999
                                                      0.972    -0.000

   6   2p3/2 -3/2  -2  10     -31.27068290       -25851.556    -0.998
   6   2p3/2 -1/2  -2   3     -31.27063220        -8619.809    -0.332
   6   2p1/2 -1/2   1   5     -31.69367889       -45074.596     0.332
   6   2p3/2  1/2  -2   3     -31.27058151         8614.619     0.333
   6   2p1/2  1/2   1   3     -31.69372867        45079.618    -0.332
   6   2p3/2  3/2  -2   3     -31.27053083        25851.722     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.36969236       -21219.499    -1.000
   6   3s1/2  1/2  -1   3      -3.36913749        21219.417     1.000
                                                     -0.082     0.000

   6   3p3/2 -3/2  -2  14      -1.63780908        -2965.469    -1.000
   6   3p3/2 -1/2  -2   4      -1.63762381         -998.191    -0.323
   6   3p1/2 -1/2   1   5      -1.68554609        -5175.922     0.323
   6   3p3/2  1/2  -2   3      -1.63743996          979.099     0.343
   6   3p1/2  1/2   1   3      -1.68573012         5195.033    -0.343
   6   3p3/2  3/2  -2   3      -1.63725749         2965.446     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.887
                                      (S)             0.894
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000412

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05338496     -2023752.047    -0.991
   7   1s1/2  1/2  -1   2    -392.05336687      2023752.117     0.991
                                                      0.070    -0.000

   7   2s1/2 -1/2  -1   7     -42.99271861      -180184.655    -0.998
   7   2s1/2  1/2  -1   3     -42.99227931       180186.982     0.998
                                                      2.327    -0.000

   7   2p3/2 -3/2  -2   9     -35.59862610       -30282.903    -0.998
   7   2p3/2 -1/2  -2   3     -35.59850904       -10100.079    -0.332
   7   2p1/2 -1/2   1   5     -36.11882182       -53020.197     0.331
   7   2p3/2  1/2  -2   3     -35.59839203        10088.665     0.333
   7   2p1/2  1/2   1   3     -36.11893654        53031.212    -0.332
   7   2p3/2  3/2  -2   3     -35.59827508        30283.296     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.93360949       -25386.222    -1.000
   7   3s1/2  1/2  -1   3      -3.93245299        25385.622     1.000
                                                     -0.600     0.000

   7   3p3/2 -3/2  -2  14      -2.01624607        -3598.331    -1.000
   7   3p3/2 -1/2  -2   4      -2.01586183        -1218.670    -0.317
   7   3p1/2 -1/2   1   5      -2.07692017        -6301.259     0.316
   7   3p3/2  1/2  -2   3      -2.01548238         1181.185     0.350
   7   3p1/2  1/2   1   3      -2.07730051         6338.877    -0.349
   7   3p3/2  3/2  -2   3      -2.01510754         3598.194     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.787
                                      (S)             1.796
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000342

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27041452     -2312211.046    -0.990
   8   1s1/2  1/2  -1   2    -430.27054498      2312208.570     0.990
                                                     -2.476     0.000

   8   2s1/2 -1/2  -1   7     -48.07236498      -209229.610    -0.998
   8   2s1/2  1/2  -1   3     -48.08581753       209155.387     0.998
                                                    -74.224     0.000

   8   2p3/2 -3/2  -2   9     -40.13291351       -35211.348    -0.998
   8   2p3/2 -1/2  -2   4     -40.13639810       -11575.017    -0.347
   8   2p1/2 -1/2   1   5     -40.77392302       -62069.072     0.346
   8   2p3/2  1/2  -2   3     -40.13992028        11903.072     0.318
   8   2p1/2  1/2   1   3     -40.77047781        61753.746    -0.317
   8   2p3/2  3/2  -2   3     -40.14348133        35198.809     0.998
                                                      0.189     0.000

   8   3s1/2 -1/2  -1  11      -4.46871242       -29960.821    -1.000
   8   3s1/2  1/2  -1   3      -4.50065967        29990.290     1.000
                                                     29.469    -0.000

   8   3p3/2 -3/2  -2  14      -2.36220860        -4286.647    -1.000
   8   3p3/2 -1/2  -2   4      -2.37017614        -1181.859    -0.617
   8   3p1/2 -1/2   1   5      -2.46222863        -7824.047     0.617
   8   3p3/2  1/2  -2   4      -2.37985881         2209.121    -0.077
   8   3p1/2  1/2   1   4      -2.45250308         6790.123     0.077
   8   3p3/2  3/2  -2   3      -2.39334964         4293.334     1.000
                                                      0.025    -0.000

  ---------------------------------------------------------
                                                    -47.016
                                      (S)           -47.230
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003204


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0323864182
                  INT       -0.0323864182     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005835451
                  INT       -0.0005835451     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000041127
                  INT        0.0000041127     RAT   1.0000000000
 IT   2  charge   DNS       -0.0327563628
                  INT       -0.0327563628     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012165414
                  INT       -0.0012165414     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002377417
                  INT       -0.0002377417     RAT   1.0000000000
 IT   3  charge   DNS       -0.0125665288
                  INT       -0.0125665288     RAT   1.0000000000
 IT   3  spin     DNS       -0.0033680273
                  INT       -0.0033680273     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000998750
                  INT       -0.0000998750     RAT   1.0000000000
 IT   4  charge   DNS        0.0038481091
                  INT        0.0038481091     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001121256
                  INT       -0.0001121256     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000551151
                  INT        0.0000551151     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326217235
                  INT       -0.0326217235     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004434998
                  INT       -0.0004434998     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000094762
                  INT       -0.0000094762     RAT   1.0000000000
 IT   6  charge   DNS       -0.0432278947
                  INT       -0.0432278947     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023555480
                  INT       -0.0023555480     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001514014
                  INT       -0.0001514014     RAT   1.0000000000
 IT   7  charge   DNS       -0.0306370972
                  INT       -0.0306370972     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045150651
                  INT       -0.0045150651     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000798206
                  INT       -0.0000798206     RAT   1.0000000000
 IT   8  charge   DNS       -0.0126451209
                  INT       -0.0126451209     RAT   1.0000000000
 IT   8  spin     DNS        0.0026199449
                  INT        0.0026199449     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002365013
                  INT       -0.0002365013     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1364552745
 <SCF>:     TOTDOSEF    31.1156828965  TOTDOSEFX   31.1156828965

 <CHRDNS>:  TOTNOS       9.1364552745  DQ           0.1364552745
 <CHRDNS>:  TOTDOS      31.1156828965  TOTDOSX     31.1156828965


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.13645527 els.
 E_F CORRECTION     -0.00438542
 NEW FERMI ENERGY    0.70684920


  33 E= 0.7068 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1651   1.0351    0.0017  -0.0020  -0.00000  0.00000    -5.43 s      0.07
  p    1.5341   1.5177   -0.0560  -0.0072   0.00143  0.00000     0.03 ns     0.00
  d    1.6970   0.3338   -0.0158   0.0023  -0.00635 -0.00008    -0.02 cor    0.07
  f    0.3712   0.0605   -0.0107   0.0008  -0.00147  0.00002   -0.01
 sum   3.7675   2.9471   -0.0808  -0.0061  -0.00639 -0.00006    -5.43 v+c   -5.36
 E_band         1.30069253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1904   0.5665   -0.0032  -0.0019   0.00000  0.00000    -9.50 s      0.67
  p    2.4939   0.6955   -0.1952   0.0003   0.00218 -0.00006    -0.08 ns    -0.01
  d   15.1133   2.5782   -0.5084  -0.0176   0.03292 -0.00125    -0.21 cor    0.67
  f    0.3948   0.0681   -0.0116   0.0008  -0.00141  0.00002   -0.01
 sum  18.1923   3.9083   -0.7183  -0.0184   0.03369 -0.00129    -9.80 v+c   -9.13
 E_band         2.22751718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1863   0.6108   -0.0025  -0.0021   0.00000  0.00000   -10.41 s      1.54
  p    2.3099   0.7647   -0.1735  -0.0011   0.00220 -0.00005    -0.04 ns    -0.01
  d   17.3358   3.5761   -0.3804  -0.0394   0.04710 -0.00048    -0.01 cor    1.53
  f    0.3806   0.0649   -0.0112   0.0008  -0.00139  0.00002   -0.01
 sum  20.2126   5.0165   -0.5676  -0.0418   0.04791 -0.00050   -10.47 v+c   -8.94
 E_band         2.89131367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1869   0.6445   -0.0033   0.0028   0.00000 -0.00000    18.75 s    -45.77
  p    2.2451   0.8082   -0.1808   0.0065   0.00248 -0.00010    -0.19 ns     0.21
  d   17.8088   4.5859   -1.3110   0.3123   0.16174 -0.00360    -2.63 cor  -45.56
  f    0.3669   0.0621   -0.0096   0.0009  -0.00132  0.00003   -0.01
 sum  20.6078   6.1007   -1.5047   0.3226   0.16290 -0.00368    15.93 v+c  -29.63
 E_band         3.53840844 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2153   1.0292    0.0038  -0.0021  -0.00000  0.00000    -5.75 s      0.06
  p    1.5116   1.5177   -0.0503  -0.0070   0.00119  0.00000     0.03 ns     0.00
  d    1.8962   0.3526   -0.0503   0.0030  -0.00761 -0.00013    -0.03 cor    0.06
  f    0.3586   0.0618   -0.0156   0.0009  -0.00164  0.00001   -0.01
 sum   3.9818   2.9613   -0.1124  -0.0052  -0.00806 -0.00012    -5.76 v+c   -5.70
 E_band         1.29108173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2157   0.5611   -0.0023  -0.0018   0.00000  0.00000    -8.86 s      0.89
  p    2.2464   0.7215   -0.1648  -0.0001   0.00178 -0.00004    -0.05 ns    -0.01
  d   13.1153   2.5848   -0.4390  -0.0232   0.02449 -0.00096    -0.14 cor    0.89
  f    0.3919   0.0689   -0.0168   0.0009  -0.00170  0.00001   -0.01
 sum  15.9694   3.9363   -0.6229  -0.0242   0.02456 -0.00100    -9.06 v+c   -8.17
 E_band         2.21204475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2151   0.6039   -0.0016  -0.0020   0.00000  0.00000    -9.93 s      1.80
  p    2.1090   0.7860   -0.1471  -0.0013   0.00174 -0.00003    -0.02 ns    -0.01
  d   17.1370   3.5713   -0.2608  -0.0462   0.02919 -0.00036     0.04 cor    1.79
  f    0.3766   0.0658   -0.0163   0.0009  -0.00165  0.00001   -0.01
 sum  19.8378   5.0270   -0.4258  -0.0487   0.02927 -0.00038    -9.92 v+c   -8.13
 E_band         2.86327051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7068 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2186   0.6355   -0.0022   0.0031   0.00000 -0.00000    19.70 s    -47.23
  p    2.0703   0.8249   -0.1544   0.0065   0.00198 -0.00009    -0.17 ns     0.21
  d   19.9908   4.5754   -0.4193   0.3526   0.17051 -0.00488    -3.32 cor  -47.02
  f    0.3623   0.0630   -0.0146   0.0011  -0.00157  0.00002   -0.01
 sum  22.6420   6.0989   -0.5905   0.3633   0.17091 -0.00496    16.20 v+c  -30.81
 E_band         3.51003357 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.1157   9.0000             0.1345           -0.00296
 E_band         4.95805316 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.947122003249332     
 <SCF>:   QEL    21.908256082128649     
 <SCF>:   QEL    23.016491905345418     
 <SCF>:   QEL    24.100733121595720     
 <SCF>:   QEL    12.961274446239761     
 <SCF>:   QEL    21.936258640089537     
 <SCF>:   QEL    23.027003658107454     
 <SCF>:   QEL    24.098872146880687     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94712  -0.05288  -0.00000    1  -0.00413   0.00289
       2   721  22  21.90826  -0.09174  -0.00000    1  -0.00413   0.00289
       3   721  23  23.01649   0.01649  -0.00000    1  -0.00413   0.00289
       4   721  24  24.10073   0.10073   0.00000    1  -0.00413   0.00289
       5   721  13  12.96127  -0.03873   0.00000    2   0.00413  -0.00289
       6   721  22  21.93626  -0.06374  -0.00000    2   0.00413  -0.00289
       7   721  23  23.02700   0.02700  -0.00000    2   0.00413  -0.00289
       8   721  24  24.09887   0.09887   0.00000    2   0.00413  -0.00289

     total energy       -3090.29714498

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.753525
 *******************************************************************************

     rms-error for type  1:  V =  5.6408D-01     B =  1.7150D-03
     rms-error for type  2:  V =  7.2609D-02     B =  2.5420D-03
     rms-error for type  3:  V =  2.4583D-01     B =  5.0197D-03
     rms-error for type  4:  V =  3.3709D-01     B =  2.8700D-02
     rms-error for type  5:  V =  6.6305D-01     B =  1.5406D-03
     rms-error for type  6:  V =  1.3172D-01     B =  3.5193D-03
     rms-error for type  7:  V =  1.3793D-01     B =  5.8692D-03
     rms-error for type  8:  V =  1.0962D-01     B =  2.5000D-02
     iter.   9     average:  V =  6.6305D-01     B =  2.8700D-02

     execution time for last iteration        11.057 sec


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


 *******************************************************************************
   9 ERR 0.663E+00 0.287E-01 EF  0.70685 -0.00439 D  31.116 M   0.1345  -0.0030
     ETOT      -3090.29714498    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.638

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.376368     2     2    core     -
          Al     1  13   2  s  1/2      -6.727171     2     4    core     -
          Al     1  13   2  p  1/2      -3.971626
          Al     1  13   2  p  3/2      -3.939282     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639618     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139001     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696251
          Ti     2  22   2  p  3/2     -31.273162     6    10    core     -
          Ti     2  22   3  s  1/2      -3.370194     2    12    core     -
          Ti     2  22   3  p  1/2      -1.686406
          Ti     2  22   3  p  3/2      -1.638296     6    18    core     -

          V      3  23   1  s  1/2    -392.054612     2     2    core     -
          V      3  23   2  s  1/2     -42.996338     2     4    core     -
          V      3  23   2  p  1/2     -36.122471
          V      3  23   2  p  3/2     -35.602057     6    10    core     -
          V      3  23   3  s  1/2      -3.933501     2    12    core     -
          V      3  23   3  p  1/2      -2.077370
          V      3  23   3  p  3/2      -2.015907     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259128     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078172     2     4    core     -
          Cr     4  24   2  p  1/2     -40.769966
          Cr     4  24   2  p  3/2     -40.136097     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487976     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457592
          Cr     4  24   3  p  3/2      -2.380744     6    18    core     -

          Al     5  13   1  s  1/2    -109.389986     2     2    core     -
          Al     5  13   2  s  1/2      -6.737516     2     4    core     -
          Al     5  13   2  p  1/2      -3.982102
          Al     5  13   2  p  3/2      -3.949742     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651298     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151706     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708860
          Ti     6  22   2  p  3/2     -31.285775     6    10    core     -
          Ti     6  22   3  s  1/2      -3.379366     2    12    core     -
          Ti     6  22   3  p  1/2      -1.694778
          Ti     6  22   3  p  3/2      -1.646587     6    18    core     -

          V      7  23   1  s  1/2    -392.065867     2     2    core     -
          V      7  23   2  s  1/2     -43.008366     2     4    core     -
          V      7  23   2  p  1/2     -36.134419
          V      7  23   2  p  3/2     -35.614009     6    10    core     -
          V      7  23   3  s  1/2      -3.943130     2    12    core     -
          V      7  23   3  p  1/2      -2.086411
          V      7  23   3  p  3/2      -2.024878     6    18    core     -

          Cr     8  24   1  s  1/2    -430.264924     2     2    core     -
          Cr     8  24   2  s  1/2     -48.084285     2     4    core     -
          Cr     8  24   2  p  1/2     -40.776027
          Cr     8  24   2  p  3/2     -40.142162     6    10    core     -
          Cr     8  24   3  s  1/2      -4.493464     2    12    core     -
          Cr     8  24   3  p  1/2      -2.462762
          Cr     8  24   3  p  3/2      -2.385873     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37639834      -345273.497    -0.997
   1   1s1/2  1/2  -1   2    -109.37633712       345273.594     0.997
                                                      0.098    -0.000

   1   2s1/2 -1/2  -1  12      -6.72720807       -23344.467    -1.000
   1   2s1/2  1/2  -1   3      -6.72713491        23344.455     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.93932636        -3545.872    -1.000
   1   2p3/2 -1/2  -2   4      -3.93929695        -1184.662    -0.331
   1   2p1/2 -1/2   1   5      -3.97161187        -6005.917     0.331
   1   2p3/2  1/2  -2   3      -3.93926758         1179.276     0.336
   1   2p1/2  1/2   1   3      -3.97164122         6011.293    -0.335
   1   2p3/2  3/2  -2   3      -3.93923827         3545.882     1.000
                                                      0.000     0.000

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


          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    -355.63962347     -1761367.380    -0.992
   2   1s1/2  1/2  -1   2    -355.63961196      1761367.363     0.992
                                                     -0.017     0.000

   2   2s1/2 -1/2  -1   8     -38.13909961      -154149.079    -0.999
   2   2s1/2  1/2  -1   3     -38.13890317       154150.091     0.999
                                                      1.012    -0.000

   2   2p3/2 -3/2  -2  10     -31.27324066       -25851.182    -0.998
   2   2p3/2 -1/2  -2   3     -31.27318804        -8619.784    -0.332
   2   2p1/2 -1/2   1   5     -31.69622523       -45073.835     0.332
   2   2p3/2  1/2  -2   3     -31.27313543         8614.398     0.333
   2   2p1/2  1/2   1   3     -31.69627687        45079.046    -0.332
   2   2p3/2  3/2  -2   3     -31.27308284        25851.355     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37048089       -21224.497    -1.000
   2   3s1/2  1/2  -1   3      -3.36990777        21224.397     1.000
                                                     -0.099     0.000

   2   3p3/2 -3/2  -2  14      -1.63858070        -2966.575    -1.000
   2   3p3/2 -1/2  -2   4      -1.63838949         -998.875    -0.323
   2   3p1/2 -1/2   1   5      -1.68631245        -5177.509     0.323
   2   3p3/2  1/2  -2   3      -1.63819979          979.171     0.344
   2   3p1/2  1/2   1   3      -1.68650235         5197.236    -0.344
   2   3p3/2  3/2  -2   3      -1.63801158         2966.547     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.888
                                      (S)             0.895
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000438

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05462239     -2023748.182    -0.991
   3   1s1/2  1/2  -1   2    -392.05460112      2023748.253     0.991
                                                      0.071    -0.000

   3   2s1/2 -1/2  -1   7     -42.99659090      -180183.389    -0.998
   3   2s1/2  1/2  -1   3     -42.99608442       180186.069     0.998
                                                      2.680    -0.000

   3   2p3/2 -3/2  -2   9     -35.60225900       -30282.215    -0.998
   3   2p3/2 -1/2  -2   3     -35.60212407       -10100.732    -0.332
   3   2p1/2 -1/2   1   5     -36.12240519       -53018.170     0.331
   3   2p3/2  1/2  -2   3     -35.60198921        10087.577     0.333
   3   2p1/2  1/2   1   3     -36.12253741        53030.866    -0.332
   3   2p3/2  3/2  -2   3     -35.60185441        30282.669     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93416604       -25398.025    -1.000
   3   3s1/2  1/2  -1   3      -3.93283618        25397.325     1.000
                                                     -0.700     0.000

   3   3p3/2 -3/2  -2  14      -2.01656203        -3600.790    -1.000
   3   3p3/2 -1/2  -2   4      -2.01611941        -1222.461    -0.314
   3   3p1/2 -1/2   1   5      -2.07715790        -6302.510     0.314
   3   3p3/2  1/2  -2   3      -2.01568313         1179.352     0.352
   3   3p1/2  1/2   1   3      -2.07759521         6345.773    -0.352
   3   3p3/2  3/2  -2   3      -2.01525292         3600.631     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.040
                                      (S)             2.051
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000418

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25908019     -2312195.277    -0.990
   4   1s1/2  1/2  -1   2    -430.25917576      2312193.084     0.990
                                                     -2.194     0.000

   4   2s1/2 -1/2  -1   7     -48.07204500      -209206.571    -0.998
   4   2s1/2  1/2  -1   3     -48.08430099       209138.718     0.998
                                                    -67.852     0.000

   4   2p3/2 -3/2  -2   9     -40.13128843       -35206.076    -0.998
   4   2p3/2 -1/2  -2   4     -40.13446304       -11587.491    -0.346
   4   2p1/2 -1/2   1   5     -40.77156552       -62047.278     0.345
   4   2p3/2  1/2  -2   3     -40.13766885        11886.066     0.319
   4   2p1/2  1/2   1   3     -40.76843010        61760.338    -0.318
   4   2p3/2  3/2  -2   3     -40.14090680        35194.615     0.998
                                                      0.173     0.000

   4   3s1/2 -1/2  -1  11      -4.47344236       -29967.984    -1.000
   4   3s1/2  1/2  -1   3      -4.50250969        29995.427     1.000
                                                     27.443    -0.000

   4   3p3/2 -3/2  -2  14      -2.36658672        -4288.548    -1.000
   4   3p3/2 -1/2  -2   4      -2.37400083        -1189.124    -0.597
   4   3p1/2 -1/2   1   5      -2.46435695        -7819.870     0.597
   4   3p3/2  1/2  -2   4      -2.38290744         2117.747    -0.038
   4   3p1/2  1/2   1   4      -2.45541047         6885.051     0.038
   4   3p3/2  3/2  -2   3      -2.39490311         4294.768     1.000
                                                      0.023    -0.000

  ---------------------------------------------------------
                                                    -42.407
                                      (S)           -42.603
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003114

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39001648      -345275.302    -0.997
   5   1s1/2  1/2  -1   2    -109.38995631       345275.390     0.997
                                                      0.088    -0.000

   5   2s1/2 -1/2  -1  12      -6.73755203       -23351.178    -1.000
   5   2s1/2  1/2  -1   3      -6.73748092        23351.163     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.94978462        -3547.466    -1.000
   5   2p3/2 -1/2  -2   4      -3.94975611        -1185.110    -0.331
   5   2p1/2 -1/2   1   5      -3.98208758        -6008.675     0.331
   5   2p3/2  1/2  -2   3      -3.94972766         1179.891     0.336
   5   2p1/2  1/2   1   3      -3.98211602         6013.885    -0.335
   5   2p3/2  3/2  -2   3      -3.94969925         3547.476     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    -355.65130459     -1761366.064    -0.992
   6   1s1/2  1/2  -1   2    -355.65129188      1761366.066     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15183065      -154148.722    -0.999
   6   2s1/2  1/2  -1   3     -38.15158070       154150.019     0.999
                                                      1.298    -0.000

   6   2p3/2 -3/2  -2  10     -31.28587559       -25850.944    -0.998
   6   2p3/2 -1/2  -2   3     -31.28580861        -8620.448    -0.332
   6   2p1/2 -1/2   1   5     -31.70882711       -45072.735     0.332
   6   2p3/2  1/2  -2   3     -31.28574165         8613.593     0.333
   6   2p1/2  1/2   1   3     -31.70889284        45079.366    -0.332
   6   2p3/2  3/2  -2   3     -31.28567471        25851.165     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.37973312       -21242.664    -1.000
   6   3s1/2  1/2  -1   3      -3.37899892        21242.549     1.000
                                                     -0.115     0.000

   6   3p3/2 -3/2  -2  14      -1.64695135        -2970.715    -1.000
   6   3p3/2 -1/2  -2   4      -1.64670573        -1003.135    -0.320
   6   3p1/2 -1/2   1   5      -1.69465865        -5181.691     0.320
   6   3p3/2  1/2  -2   3      -1.64646260          977.887     0.347
   6   3p1/2  1/2   1   3      -1.69490203         5206.965    -0.346
   6   3p3/2  3/2  -2   3      -1.64622190         2970.683     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.176
                                      (S)             1.185
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000532

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06587804     -2023747.251    -0.991
   7   1s1/2  1/2  -1   2    -392.06585627      2023747.340     0.991
                                                      0.089    -0.000

   7   2s1/2 -1/2  -1   7     -43.00866200      -180182.682    -0.998
   7   2s1/2  1/2  -1   3     -43.00807066       180185.825     0.998
                                                      3.144    -0.000

   7   2p3/2 -3/2  -2   9     -35.61424447       -30281.960    -0.998
   7   2p3/2 -1/2  -2   3     -35.61408718       -10101.752    -0.332
   7   2p1/2 -1/2   1   5     -36.13434171       -53016.730     0.331
   7   2p3/2  1/2  -2   3     -35.61392997        10086.419     0.334
   7   2p1/2  1/2   1   3     -36.13449582        53031.525    -0.333
   7   2p3/2  3/2  -2   3     -35.61377286        30282.492     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94390516       -25413.052    -1.000
   7   3s1/2  1/2  -1   3      -3.94235414        25412.219     1.000
                                                     -0.833     0.000

   7   3p3/2 -3/2  -2  14      -2.02564090        -3604.376    -1.000
   7   3p3/2 -1/2  -2   4      -2.02512378        -1227.456    -0.311
   7   3p1/2 -1/2   1   5      -2.08616481        -6304.770     0.311
   7   3p3/2  1/2  -2   4      -2.02461529         1177.214     0.355
   7   3p1/2  1/2   1   4      -2.08667453         6355.197    -0.355
   7   3p3/2  3/2  -2   3      -2.02411502         3604.184     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.387
                                      (S)             2.400
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000445

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26487281     -2312195.265    -0.990
   8   1s1/2  1/2  -1   2    -430.26497485      2312192.966     0.990
                                                     -2.298     0.000

   8   2s1/2 -1/2  -1   7     -48.07786939      -209207.397    -0.998
   8   2s1/2  1/2  -1   3     -48.09070254       209136.377     0.998
                                                    -71.019     0.000

   8   2p3/2 -3/2  -2   9     -40.13712689       -35206.170    -0.998
   8   2p3/2 -1/2  -2   4     -40.14044969       -11580.711    -0.346
   8   2p1/2 -1/2   1   5     -40.77770435       -62053.425     0.345
   8   2p3/2  1/2  -2   3     -40.14380667        11893.372     0.319
   8   2p1/2  1/2   1   3     -40.77442104        61752.942    -0.318
   8   2p3/2  3/2  -2   3     -40.14719893        35194.174     0.998
                                                      0.181     0.000

   8   3s1/2 -1/2  -1  11      -4.47825491       -29974.905    -1.000
   8   3s1/2  1/2  -1   3      -4.50867382        30003.604     1.000
                                                     28.699    -0.000

   8   3p3/2 -3/2  -2  14      -2.37105593        -4290.367    -1.000
   8   3p3/2 -1/2  -2   4      -2.37873333        -1186.246    -0.606
   8   3p1/2 -1/2   1   5      -2.46992489        -7826.856     0.606
   8   3p3/2  1/2  -2   4      -2.38800677         2160.772    -0.056
   8   3p1/2  1/2   1   4      -2.46060983         6845.850     0.056
   8   3p3/2  3/2  -2   3      -2.40069241         4296.867     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -44.417
                                      (S)           -44.618
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002996


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0324356804
                  INT       -0.0324356804     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005206214
                  INT       -0.0005206214     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030236
                  INT        0.0000030236     RAT   1.0000000000
 IT   2  charge   DNS       -0.0326553672
                  INT       -0.0326553672     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012595053
                  INT       -0.0012595053     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002215896
                  INT       -0.0002215896     RAT   1.0000000000
 IT   3  charge   DNS       -0.0129091615
                  INT       -0.0129091615     RAT   1.0000000000
 IT   3  spin     DNS       -0.0033185281
                  INT       -0.0033185281     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000844672
                  INT       -0.0000844672     RAT   1.0000000000
 IT   4  charge   DNS        0.0037644885
                  INT        0.0037644885     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001069025
                  INT       -0.0001069025     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000691668
                  INT        0.0000691668     RAT   1.0000000000
 IT   5  charge   DNS       -0.0326722480
                  INT       -0.0326722480     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003978596
                  INT       -0.0003978596     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000104263
                  INT       -0.0000104263     RAT   1.0000000000
 IT   6  charge   DNS       -0.0435915899
                  INT       -0.0435915899     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022513236
                  INT       -0.0022513236     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001448829
                  INT       -0.0001448829     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305251146
                  INT       -0.0305251146     RAT   1.0000000000
 IT   7  spin     DNS       -0.0043410304
                  INT       -0.0043410304     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000710016
                  INT       -0.0000710016     RAT   1.0000000000
 IT   8  charge   DNS       -0.0121252565
                  INT       -0.0121252565     RAT   1.0000000000
 IT   8  spin     DNS        0.0027985004
                  INT        0.0027985004     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002139106
                  INT       -0.0002139106     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1550306512
 <SCF>:     TOTDOSEF    31.5140392984  TOTDOSEFX   31.5140392984

 <CHRDNS>:  TOTNOS       9.1550306512  DQ           0.1550306512
 <CHRDNS>:  TOTDOS      31.5140392984  TOTDOSX     31.5140392984


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.15503065 els.
 E_F CORRECTION     -0.00491942
 NEW FERMI ENERGY    0.70192979


  33 E= 0.7019 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1677   1.0431    0.0018  -0.0019  -0.00000  0.00000    -5.09 s      0.09
  p    1.5602   1.5296   -0.0488  -0.0069   0.00135  0.00000     0.03 ns     0.00
  d    1.7131   0.3343   -0.0137   0.0021  -0.00628 -0.00008    -0.02 cor    0.09
  f    0.3741   0.0603   -0.0098   0.0007  -0.00146  0.00002   -0.01
 sum   3.8150   2.9674   -0.0705  -0.0059  -0.00639 -0.00006    -5.08 v+c   -5.00
 E_band         1.29161573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1956   0.5638   -0.0029  -0.0018   0.00000  0.00000    -9.01 s      0.90
  p    2.5234   0.6856   -0.1760   0.0003   0.00214 -0.00006    -0.08 ns    -0.01
  d   15.2149   2.5902   -0.4857  -0.0184   0.03485 -0.00117    -0.19 cor    0.89
  f    0.3955   0.0674   -0.0105   0.0007  -0.00141  0.00002   -0.01
 sum  18.3295   3.9070   -0.6750  -0.0192   0.03558 -0.00121    -9.29 v+c   -8.40
 E_band         2.21176280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1920   0.6062   -0.0023  -0.0020   0.00000  0.00000   -10.08 s      2.05
  p    2.3585   0.7508   -0.1585  -0.0010   0.00217 -0.00005    -0.04 ns    -0.01
  d   17.5059   3.5744   -0.3449  -0.0416   0.04631 -0.00038     0.03 cor    2.04
  f    0.3806   0.0641   -0.0102   0.0007  -0.00138  0.00002   -0.01
 sum  20.4370   4.9955   -0.5159  -0.0440   0.04709 -0.00040   -10.10 v+c   -8.06
 E_band         2.86149004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1930   0.6388   -0.0031   0.0026   0.00000 -0.00000    17.18 s    -42.60
  p    2.3033   0.7917   -0.1662   0.0060   0.00244 -0.00010    -0.17 ns     0.20
  d   18.0165   4.5897   -1.2223   0.2972   0.15886 -0.00343    -2.52 cor  -42.41
  f    0.3665   0.0613   -0.0087   0.0009  -0.00131  0.00002   -0.01
 sum  20.8793   6.0815   -1.4003   0.3067   0.16000 -0.00350    14.48 v+c  -27.93
 E_band         3.50728673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2184   1.0401    0.0039  -0.0020  -0.00000  0.00000    -5.36 s      0.07
  p    1.5328   1.5361   -0.0435  -0.0066   0.00113  0.00001     0.03 ns     0.00
  d    1.9100   0.3545   -0.0476   0.0027  -0.00736 -0.00013    -0.03 cor    0.07
  f    0.3610   0.0616   -0.0144   0.0008  -0.00161  0.00001   -0.01
 sum   4.0222   2.9923   -0.1016  -0.0051  -0.00784 -0.00011    -5.37 v+c   -5.29
 E_band         1.28434667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2209   0.5584   -0.0020  -0.0017   0.00000  0.00000    -8.43 s      1.18
  p    2.2778   0.7120   -0.1488  -0.0001   0.00176 -0.00004    -0.05 ns    -0.01
  d   13.2761   2.5892   -0.4061  -0.0234   0.02484 -0.00090    -0.12 cor    1.18
  f    0.3918   0.0681   -0.0155   0.0008  -0.00166  0.00001   -0.01
 sum  16.1666   3.9277   -0.5723  -0.0245   0.02493 -0.00093    -8.61 v+c   -7.43
 E_band         2.19176061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2207   0.6000   -0.0014  -0.0020   0.00000  0.00000    -9.64 s      2.40
  p    2.1519   0.7741   -0.1341  -0.0013   0.00172 -0.00003    -0.02 ns    -0.01
  d   17.4012   3.5909   -0.2228  -0.0485   0.02874 -0.00026     0.08 cor    2.39
  f    0.3762   0.0650   -0.0149   0.0008  -0.00161  0.00001   -0.01
 sum  20.1499   5.0301   -0.3732  -0.0509   0.02885 -0.00028    -9.59 v+c   -7.21
 E_band         2.84701447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   0.6306   -0.0020   0.0029   0.00000 -0.00000    18.53 s    -44.62
  p    2.1210   0.8103   -0.1417   0.0062   0.00197 -0.00009    -0.16 ns     0.20
  d   20.2763   4.5958   -0.3982   0.3417   0.17282 -0.00463    -3.19 cor  -44.42
  f    0.3615   0.0621   -0.0134   0.0010  -0.00153  0.00001   -0.01
 sum  22.9834   6.0988   -0.5554   0.3518   0.17325 -0.00471    15.17 v+c  -29.25
 E_band         3.48935928 [Ry]
 -------------------------------------------------------------------------------
 TOT  31.5140   9.0000             0.1264           -0.00276
 E_band         4.92027560 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967403200441929     
 <SCF>:   QEL    21.907019555501073     
 <SCF>:   QEL    22.995503771851535     
 <SCF>:   QEL    24.081472013424619     
 <SCF>:   QEL    12.992318777201707     
 <SCF>:   QEL    21.927667476894797     
 <SCF>:   QEL    23.030064336577286     
 <SCF>:   QEL    24.098841916474090     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96740  -0.03260   0.00000    1  -0.00765   0.00536
       2   721  22  21.90702  -0.09298   0.00000    1  -0.00765   0.00536
       3   721  23  22.99550  -0.00450   0.00000    1  -0.00765   0.00536
       4   721  24  24.08147   0.08147   0.00000    1  -0.00765   0.00536
       5   721  13  12.99232  -0.00768   0.00000    2   0.00765  -0.00536
       6   721  22  21.92767  -0.07233   0.00000    2   0.00765  -0.00536
       7   721  23  23.03006   0.03006   0.00000    2   0.00765  -0.00536
       8   721  24  24.09884   0.09884   0.00000    2   0.00765  -0.00536

     total energy       -3090.29874857

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751817
 *******************************************************************************

     rms-error for type  1:  V =  1.8507D-01     B =  1.1651D-03
     rms-error for type  2:  V =  6.3816D-02     B =  2.1723D-03
     rms-error for type  3:  V =  3.5469D-02     B =  4.2169D-03
     rms-error for type  4:  V =  1.0269D-01     B =  2.4686D-02
     rms-error for type  5:  V =  1.9178D-01     B =  1.0466D-03
     rms-error for type  6:  V =  2.0885D-02     B =  2.7886D-03
     rms-error for type  7:  V =  1.1574D-01     B =  4.8629D-03
     rms-error for type  8:  V =  3.5918D-02     B =  2.1310D-02
     iter.  10     average:  V =  1.9178D-01     B =  2.4686D-02

     execution time for last iteration        11.056 sec


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


 *******************************************************************************
  10 ERR 0.192E+00 0.247E-01 EF  0.70193 -0.00492 D  31.514 M   0.1264  -0.0028
     ETOT      -3090.29874857    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387828     2     2    core     -
          Al     1  13   2  s  1/2      -6.739352     2     4    core     -
          Al     1  13   2  p  1/2      -3.983641
          Al     1  13   2  p  3/2      -3.951293     6    10    core     -

          Ti     2  22   1  s  1/2    -355.646242     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147352     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704434
          Ti     2  22   2  p  3/2     -31.281353     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375580     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691326
          Ti     2  22   3  p  3/2      -1.643166     6    18    core     -

          V      3  23   1  s  1/2    -392.060891     2     2    core     -
          V      3  23   2  s  1/2     -43.004875     2     4    core     -
          V      3  23   2  p  1/2     -36.130778
          V      3  23   2  p  3/2     -35.610377     6    10    core     -
          V      3  23   3  s  1/2      -3.939102     2    12    core     -
          V      3  23   3  p  1/2      -2.082521
          V      3  23   3  p  3/2      -2.021000     6    18    core     -

          Cr     4  24   1  s  1/2    -430.254067     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079639     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770615
          Cr     4  24   2  p  3/2     -40.136808     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492283     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461572
          Cr     4  24   3  p  3/2      -2.384694     6    18    core     -

          Al     5  13   1  s  1/2    -109.402327     2     2    core     -
          Al     5  13   2  s  1/2      -6.750764     2     4    core     -
          Al     5  13   2  p  1/2      -3.995170
          Al     5  13   2  p  3/2      -3.962807     6    10    core     -

          Ti     6  22   1  s  1/2    -355.656757     2     2    core     -
          Ti     6  22   2  s  1/2     -38.159079     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716034
          Ti     6  22   2  p  3/2     -31.292960     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384548     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699563
          Ti     6  22   3  p  3/2      -1.651330     6    18    core     -

          V      7  23   1  s  1/2    -392.069036     2     2    core     -
          V      7  23   2  s  1/2     -43.013963     2     4    core     -
          V      7  23   2  p  1/2     -36.139747
          V      7  23   2  p  3/2     -35.619354     6    10    core     -
          V      7  23   3  s  1/2      -3.947010     2    12    core     -
          V      7  23   3  p  1/2      -2.089953
          V      7  23   3  p  3/2      -2.028378     6    18    core     -

          Cr     8  24   1  s  1/2    -430.258427     2     2    core     -
          Cr     8  24   2  s  1/2     -48.084380     2     4    core     -
          Cr     8  24   2  p  1/2     -40.775284
          Cr     8  24   2  p  3/2     -40.141482     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497261     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466302
          Cr     8  24   3  p  3/2      -2.389396     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38786202      -345273.915    -0.997
   1   1s1/2  1/2  -1   2    -109.38779394       345274.024     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.73939266       -23346.448    -1.000
   1   2s1/2  1/2  -1   3      -6.73931136        23346.435     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95134180        -3546.275    -1.000
   1   2p3/2 -1/2  -2   4      -3.95130908        -1185.101    -0.331
   1   2p1/2 -1/2   1   5      -3.98362426        -6006.279     0.330
   1   2p3/2  1/2  -2   3      -3.95127643         1179.112     0.336
   1   2p1/2  1/2   1   3      -3.98365690         6012.257    -0.336
   1   2p3/2  3/2  -2   3      -3.95124384         3546.286     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.097
  *********************************************************


          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    -355.64624843     -1761365.081    -0.992
   2   1s1/2  1/2  -1   2    -355.64623644      1761365.060     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14746478      -154148.197    -0.999
   2   2s1/2  1/2  -1   3     -38.14723838       154149.370     0.999
                                                      1.173    -0.000

   2   2p3/2 -3/2  -2  10     -31.28144405       -25850.741    -0.998
   2   2p3/2 -1/2  -2   3     -31.28138355        -8620.045    -0.332
   2   2p1/2 -1/2   1   5     -31.70440433       -45072.681     0.332
   2   2p3/2  1/2  -2   3     -31.28132306         8613.853     0.333
   2   2p1/2  1/2   1   3     -31.70446370        45078.670    -0.332
   2   2p3/2  3/2  -2   3     -31.28126260        25850.942     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37591078       -21237.666    -1.000
   2   3s1/2  1/2  -1   3      -3.37524987        21237.553     1.000
                                                     -0.113     0.000

   2   3p3/2 -3/2  -2  14      -1.64349435        -2969.563    -1.000
   2   3p3/2 -1/2  -2   4      -1.64327363        -1001.433    -0.321
   2   3p1/2 -1/2   1   5      -1.69121860        -5181.053     0.321
   2   3p3/2  1/2  -2   3      -1.64305491          978.715     0.345
   2   3p1/2  1/2   1   3      -1.69143755         5203.797    -0.345
   2   3p3/2  3/2  -2   3      -1.64283816         2969.531     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.030
                                      (S)             1.038
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000499

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06090238     -2023745.041    -0.991
   3   1s1/2  1/2  -1   2    -392.06087939      2023745.121     0.991
                                                      0.079    -0.000

   3   2s1/2 -1/2  -1   7     -43.00517047      -180181.501    -0.998
   3   2s1/2  1/2  -1   3     -43.00458048       180184.631     0.998
                                                      3.130    -0.000

   3   2p3/2 -3/2  -2   9     -35.61061233       -30281.511    -0.998
   3   2p3/2 -1/2  -2   3     -35.61045534       -10101.587    -0.332
   3   2p1/2 -1/2   1   5     -36.13070092       -53015.943     0.331
   3   2p3/2  1/2  -2   3     -35.61029845        10086.284     0.334
   3   2p1/2  1/2   1   3     -36.13085472        53030.709    -0.333
   3   2p3/2  3/2  -2   3     -35.61014165        30282.041     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93987501       -25412.871    -1.000
   3   3s1/2  1/2  -1   3      -3.93832835        25412.044     1.000
                                                     -0.827     0.000

   3   3p3/2 -3/2  -2  14      -2.02176104        -3604.155    -1.000
   3   3p3/2 -1/2  -2   4      -2.02124527        -1227.318    -0.311
   3   3p1/2 -1/2   1   5      -2.08227526        -6304.494     0.311
   3   3p3/2  1/2  -2   4      -2.02073808         1177.197     0.355
   3   3p1/2  1/2   1   4      -2.08278366         6354.798    -0.355
   3   3p3/2  3/2  -2   3      -2.02023907         3603.967     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.370
                                      (S)             2.382
  *********************************************************


          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    -430.25402817     -2312185.790    -0.990
   4   1s1/2  1/2  -1   2    -430.25410582      2312183.727     0.990
                                                     -2.063     0.000

   4   2s1/2 -1/2  -1   7     -48.07376774      -209192.254    -0.998
   4   2s1/2  1/2  -1   3     -48.08551030       209127.111     0.998
                                                    -65.143     0.000

   4   2p3/2 -3/2  -2   9     -40.13220333       -35202.807    -0.998
   4   2p3/2 -1/2  -2   4     -40.13524433       -11592.545    -0.345
   4   2p1/2 -1/2   1   5     -40.77214516       -62036.125     0.344
   4   2p3/2  1/2  -2   3     -40.13831396        11878.432     0.320
   4   2p1/2  1/2   1   3     -40.76914312        61761.406    -0.319
   4   2p3/2  3/2  -2   3     -40.14141304        35191.804     0.998
                                                      0.166     0.000

   4   3s1/2 -1/2  -1  11      -4.47837647       -29974.361    -1.000
   4   3s1/2  1/2  -1   3      -4.50618950        30001.036     1.000
                                                     26.676    -0.000

   4   3p3/2 -3/2  -2  14      -2.37115287        -4290.339    -1.000
   4   3p3/2 -1/2  -2   4      -2.37831712        -1193.320    -0.588
   4   3p1/2 -1/2   1   5      -2.46797018        -7818.976     0.588
   4   3p3/2  1/2  -2   4      -2.38687700         2079.160    -0.021
   4   3p1/2  1/2   1   4      -2.45937162         6927.117     0.021
   4   3p3/2  3/2  -2   3      -2.39823732         4296.378     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -40.345
                                      (S)           -40.531
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002951

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40236100      -345275.630    -0.997
   5   1s1/2  1/2  -1   2    -109.40229396       345275.729     0.997
                                                      0.099    -0.000

   5   2s1/2 -1/2  -1  12      -6.75080343       -23352.884    -1.000
   5   2s1/2  1/2  -1   3      -6.75072427        23352.868     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96285448        -3547.806    -1.000
   5   2p3/2 -1/2  -2   4      -3.96282272        -1185.523    -0.331
   5   2p1/2 -1/2   1   5      -3.99515385        -6008.935     0.330
   5   2p3/2  1/2  -2   3      -3.96279102         1179.709     0.336
   5   2p1/2  1/2   1   3      -3.99518554         6014.740    -0.336
   5   2p3/2  3/2  -2   3      -3.96275938         3547.817     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.083
  *********************************************************


          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    -355.65676412     -1761363.672    -0.992
   6   1s1/2  1/2  -1   2    -355.65675066      1761363.673     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15922303      -154147.092    -0.999
   6   2s1/2  1/2  -1   3     -38.15893502       154148.593     0.999
                                                      1.501    -0.000

   6   2p3/2 -3/2  -2  10     -31.29307531       -25850.362    -0.998
   6   2p3/2 -1/2  -2   3     -31.29299826        -8620.776    -0.332
   6   2p1/2 -1/2   1   5     -31.71599580       -45071.238     0.331
   6   2p3/2  1/2  -2   3     -31.29292124         8612.891     0.333
   6   2p1/2  1/2   1   3     -31.71607140        45078.865    -0.332
   6   2p3/2  3/2  -2   3     -31.29284424        25850.618     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38497020       -21253.521    -1.000
   6   3s1/2  1/2  -1   3      -3.38412484        21253.385     1.000
                                                     -0.136     0.000

   6   3p3/2 -3/2  -2  14      -1.65174975        -2973.207    -1.000
   6   3p3/2 -1/2  -2   4      -1.65146660        -1005.961    -0.318
   6   3p1/2 -1/2   1   5      -1.69942605        -5183.943     0.317
   6   3p3/2  1/2  -2   3      -1.65118675          976.899     0.349
   6   3p1/2  1/2   1   3      -1.69970619         5213.037    -0.348
   6   3p3/2  3/2  -2   3      -1.65091010         2973.168     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.356
                                      (S)             1.366
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000606

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06904737     -2023744.097    -0.991
   7   1s1/2  1/2  -1   2    -392.06902367      2023744.198     0.991
                                                      0.101    -0.000

   7   2s1/2 -1/2  -1   7     -43.01430799      -180179.754    -0.998
   7   2s1/2  1/2  -1   3     -43.01361845       180183.428     0.998
                                                      3.673    -0.000

   7   2p3/2 -3/2  -2   9     -35.61962841       -30281.077    -0.998
   7   2p3/2 -1/2  -2   3     -35.61944517       -10102.740    -0.332
   7   2p1/2 -1/2   1   5     -36.13965727       -53014.028     0.331
   7   2p3/2  1/2  -2   3     -35.61926206        10084.879     0.334
   7   2p1/2  1/2   1   3     -36.13983676        53031.259    -0.333
   7   2p3/2  3/2  -2   3     -35.61907907        30281.699     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94791283       -25423.723    -1.000
   7   3s1/2  1/2  -1   3      -3.94610787        25422.735     1.000
                                                     -0.988     0.000

   7   3p3/2 -3/2  -2  14      -2.02926530        -3606.820    -1.000
   7   3p3/2 -1/2  -2   4      -2.02866213        -1232.688    -0.307
   7   3p1/2 -1/2   1   5      -2.08966799        -6304.478     0.307
   7   3p3/2  1/2  -2   4      -2.02807068         1174.238     0.358
   7   3p1/2  1/2   1   4      -2.09026089         6363.149    -0.358
   7   3p3/2  3/2  -2   3      -2.02749030         3606.593     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.772
                                      (S)             2.786
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000511

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25838468     -2312185.876    -0.990
   8   1s1/2  1/2  -1   2    -430.25846985      2312183.689     0.990
                                                     -2.188     0.000

   8   2s1/2 -1/2  -1   7     -48.07816461      -209192.731    -0.998
   8   2s1/2  1/2  -1   3     -48.09059707       209123.800     0.998
                                                    -68.931     0.000

   8   2p3/2 -3/2  -2   9     -40.13660679       -35202.850    -0.998
   8   2p3/2 -1/2  -2   4     -40.13982504       -11584.404    -0.346
   8   2p1/2 -1/2   1   5     -40.77690626       -62043.369     0.345
   8   2p3/2  1/2  -2   3     -40.14307536        11887.128     0.319
   8   2p1/2  1/2   1   3     -40.77372746        61752.465    -0.318
   8   2p3/2  3/2  -2   3     -40.14635873        35191.207     0.998
                                                      0.176     0.000

   8   3s1/2 -1/2  -1  11      -4.48254803       -29977.985    -1.000
   8   3s1/2  1/2  -1   3      -4.51197449        30006.183     1.000
                                                     28.198    -0.000

   8   3p3/2 -3/2  -2  14      -2.37506706        -4291.440    -1.000
   8   3p3/2 -1/2  -2   4      -2.38255103        -1189.054    -0.600
   8   3p1/2 -1/2   1   5      -2.47316869        -7825.964     0.599
   8   3p3/2  1/2  -2   4      -2.39155395         2129.473    -0.042
   8   3p1/2  1/2   1   4      -2.46412495         6879.182     0.043
   8   3p3/2  3/2  -2   3      -2.40372589         4297.820     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -42.727
                                      (S)           -42.920
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002871


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320887244
                  INT       -0.0320887244     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004596381
                  INT       -0.0004596381     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050835
                  INT        0.0000050835     RAT   1.0000000000
 IT   2  charge   DNS       -0.0344527580
                  INT       -0.0344527580     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009875238
                  INT       -0.0009875238     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002263813
                  INT       -0.0002263813     RAT   1.0000000000
 IT   3  charge   DNS       -0.0132148157
                  INT       -0.0132148157     RAT   1.0000000000
 IT   3  spin     DNS       -0.0030561470
                  INT       -0.0030561470     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001000537
                  INT       -0.0001000537     RAT   1.0000000000
 IT   4  charge   DNS        0.0049217664
                  INT        0.0049217664     RAT   1.0000000000
 IT   4  spin     DNS        0.0006087439
                  INT        0.0006087439     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000333665
                  INT        0.0000333665     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324614865
                  INT       -0.0324614865     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003395166
                  INT       -0.0003395166     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000066491
                  INT       -0.0000066491     RAT   1.0000000000
 IT   6  charge   DNS       -0.0439806260
                  INT       -0.0439806260     RAT   1.0000000000
 IT   6  spin     DNS       -0.0019454927
                  INT       -0.0019454927     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001460942
                  INT       -0.0001460942     RAT   1.0000000000
 IT   7  charge   DNS       -0.0306635093
                  INT       -0.0306635093     RAT   1.0000000000
 IT   7  spin     DNS       -0.0040292826
                  INT       -0.0040292826     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000736619
                  INT       -0.0000736619     RAT   1.0000000000
 IT   8  charge   DNS       -0.0113140519
                  INT       -0.0113140519     RAT   1.0000000000
 IT   8  spin     DNS        0.0032470290
                  INT        0.0032470290     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002309713
                  INT       -0.0002309713     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0749979310
 <SCF>:     TOTDOSEF    32.5459874609  TOTDOSEFX   32.5459874609

 <CHRDNS>:  TOTNOS       9.0749979310  DQ           0.0749979310
 <CHRDNS>:  TOTDOS      32.5459874609  TOTDOSX     32.5459874609


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.07499793 els.
 E_F CORRECTION     -0.00230437
 NEW FERMI ENERGY    0.69962542


  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    0.1725   1.0472    0.0016  -0.0018  -0.00000  0.00000    -4.85 s      0.10
  p    1.6539   1.5355   -0.0479  -0.0066   0.00133  0.00001     0.03 ns     0.00
  d    1.7177   0.3346   -0.0154   0.0020  -0.00593 -0.00008    -0.02 cor    0.10
  f    0.3804   0.0602   -0.0101   0.0007  -0.00136  0.00002   -0.01
 sum   3.9244   2.9774   -0.0718  -0.0057  -0.00596 -0.00006    -4.85 v+c   -4.75
 E_band         1.28732309 [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    0.2063   0.5624   -0.0030  -0.0018   0.00000  0.00000    -8.68 s      1.04
  p    2.6721   0.6803   -0.1643   0.0003   0.00193 -0.00006    -0.07 ns    -0.01
  d   15.6316   2.5946   -0.4631  -0.0187   0.02850 -0.00109    -0.17 cor    1.03
  f    0.4020   0.0670   -0.0107   0.0007  -0.00130  0.00002   -0.01
 sum  18.9120   3.9042   -0.6412  -0.0196   0.02913 -0.00113    -8.94 v+c   -7.91
 E_band         2.20308594 [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    0.2024   0.6042   -0.0024  -0.0020   0.00000  0.00000    -9.85 s      2.38
  p    2.5151   0.7443   -0.1512  -0.0010   0.00203 -0.00005    -0.04 ns    -0.01
  d   18.1841   3.5908   -0.3395  -0.0429   0.04175 -0.00030     0.05 cor    2.37
  f    0.3864   0.0637   -0.0104   0.0007  -0.00127  0.00002   -0.01
 sum  21.2880   5.0031   -0.5035  -0.0453   0.04251 -0.00032    -9.84 v+c   -7.47
 E_band         2.85746652 [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    0.2034   0.6361   -0.0033   0.0024   0.00000 -0.00000    16.20 s    -40.53
  p    2.4658   0.7835   -0.1602   0.0057   0.00232 -0.00010    -0.17 ns     0.19
  d   18.7423   4.5967   -1.2841   0.2868   0.16012 -0.00330    -2.43 cor  -40.35
  f    0.3718   0.0609   -0.0090   0.0008  -0.00120  0.00002   -0.01
 sum  21.7832   6.0772   -1.4565   0.2958   0.16125 -0.00337    13.59 v+c  -26.75
 E_band         3.49542830 [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    0.2217   1.0452    0.0032  -0.0018  -0.00000  0.00000    -5.09 s      0.08
  p    1.6169   1.5446   -0.0423  -0.0064   0.00111  0.00001     0.03 ns     0.00
  d    1.9296   0.3556   -0.0444   0.0025  -0.00707 -0.00013    -0.03 cor    0.08
  f    0.3710   0.0616   -0.0142   0.0008  -0.00152  0.00001   -0.01
 sum   4.1392   3.0070   -0.0978  -0.0050  -0.00748 -0.00011    -5.10 v+c   -5.01
 E_band         1.28088601 [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    0.2297   0.5572   -0.0024  -0.0017   0.00000  0.00000    -8.13 s      1.37
  p    2.4098   0.7075   -0.1403  -0.0002   0.00167 -0.00004    -0.04 ns    -0.01
  d   13.5686   2.5970   -0.4068  -0.0235   0.02181 -0.00084    -0.11 cor    1.36
  f    0.4016   0.0679   -0.0152   0.0008  -0.00156  0.00001   -0.01
 sum  16.6096   3.9295   -0.5647  -0.0246   0.02192 -0.00087    -8.30 v+c   -6.94
 E_band         2.18540389 [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    0.2293   0.5979   -0.0018  -0.0019   0.00000  0.00000    -9.44 s      2.79
  p    2.2899   0.7676   -0.1286  -0.0013   0.00168 -0.00003    -0.02 ns    -0.01
  d   17.8084   3.5825   -0.2603  -0.0494   0.02615 -0.00018     0.11 cor    2.77
  f    0.3852   0.0647   -0.0147   0.0008  -0.00151  0.00001   -0.01
 sum  20.7128   5.0127   -0.4054  -0.0518   0.02631 -0.00020    -9.36 v+c   -6.59
 E_band         2.82821972 [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    0.2332   0.6281   -0.0025   0.0028   0.00000 -0.00000    17.79 s    -42.92
  p    2.2617   0.8031   -0.1370   0.0059   0.00193 -0.00008    -0.15 ns     0.19
  d   20.7251   4.5977   -0.4828   0.3334   0.16987 -0.00451    -3.11 cor  -42.73
  f    0.3701   0.0618   -0.0132   0.0009  -0.00144  0.00001   -0.01
 sum  23.5900   6.0907   -0.6354   0.3430   0.17037 -0.00458    14.52 v+c  -28.21
 E_band         3.47450756 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.5460   9.0000             0.1208           -0.00263
 E_band         4.90207854 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.977434098724604     
 <SCF>:   QEL    21.904211073890419     
 <SCF>:   QEL    23.003088664221806     
 <SCF>:   QEL    24.077218774780299     
 <SCF>:   QEL    13.007009542590364     
 <SCF>:   QEL    21.929533326818635     
 <SCF>:   QEL    23.012689229459596     
 <SCF>:   QEL    24.090717196012047     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97743  -0.02257  -0.00000    1  -0.00422   0.00296
       2   721  22  21.90421  -0.09579  -0.00000    1  -0.00422   0.00296
       3   721  23  23.00309   0.00309   0.00000    1  -0.00422   0.00296
       4   721  24  24.07722   0.07722  -0.00000    1  -0.00422   0.00296
       5   721  13  13.00701   0.00701   0.00000    2   0.00422  -0.00296
       6   721  22  21.92953  -0.07047  -0.00000    2   0.00422  -0.00296
       7   721  23  23.01269   0.01269  -0.00000    2   0.00422  -0.00296
       8   721  24  24.09072   0.09072   0.00000    2   0.00422  -0.00296

     total energy       -3090.29863396

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750970
 *******************************************************************************

     rms-error for type  1:  V =  5.7132D-02     B =  8.3982D-04
     rms-error for type  2:  V =  1.6602D-02     B =  1.8984D-03
     rms-error for type  3:  V =  4.4362D-02     B =  3.6951D-03
     rms-error for type  4:  V =  2.3451D-02     B =  2.2213D-02
     rms-error for type  5:  V =  9.1130D-02     B =  7.6654D-04
     rms-error for type  6:  V =  5.4953D-02     B =  2.3483D-03
     rms-error for type  7:  V =  6.6774D-02     B =  4.1864D-03
     rms-error for type  8:  V =  8.0552D-02     B =  1.9030D-02
     iter.  11     average:  V =  9.1130D-02     B =  2.2213D-02

     execution time for last iteration        11.056 sec


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


 *******************************************************************************
  11 ERR 0.911E-01 0.222E-01 EF  0.69963 -0.00230 D  32.546 M   0.1208  -0.0026
     ETOT      -3090.29863396    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386867     2     2    core     -
          Al     1  13   2  s  1/2      -6.738876     2     4    core     -
          Al     1  13   2  p  1/2      -3.983124
          Al     1  13   2  p  3/2      -3.950778     6    10    core     -

          Ti     2  22   1  s  1/2    -355.644509     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146071     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703091
          Ti     2  22   2  p  3/2     -31.280015     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375080     2    12    core     -
          Ti     2  22   3  p  1/2      -1.690871
          Ti     2  22   3  p  3/2      -1.642718     6    18    core     -

          V      3  23   1  s  1/2    -392.058237     2     2    core     -
          V      3  23   2  s  1/2     -43.002774     2     4    core     -
          V      3  23   2  p  1/2     -36.128593
          V      3  23   2  p  3/2     -35.608199     6    10    core     -
          V      3  23   3  s  1/2      -3.938198     2    12    core     -
          V      3  23   3  p  1/2      -2.081686
          V      3  23   3  p  3/2      -2.020176     6    18    core     -

          Cr     4  24   1  s  1/2    -430.251111     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077366     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768236
          Cr     4  24   2  p  3/2     -40.134438     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491592     2    12    core     -
          Cr     4  24   3  p  1/2      -2.460950
          Cr     4  24   3  p  3/2      -2.384087     6    18    core     -

          Al     5  13   1  s  1/2    -109.400456     2     2    core     -
          Al     5  13   2  s  1/2      -6.749479     2     4    core     -
          Al     5  13   2  p  1/2      -3.993839
          Al     5  13   2  p  3/2      -3.961478     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654670     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157423     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714317
          Ti     6  22   2  p  3/2     -31.291247     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383711     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698781
          Ti     6  22   3  p  3/2      -1.650555     6    18    core     -

          V      7  23   1  s  1/2    -392.067130     2     2    core     -
          V      7  23   2  s  1/2     -43.012544     2     4    core     -
          V      7  23   2  p  1/2     -36.138255
          V      7  23   2  p  3/2     -35.617867     6    10    core     -
          V      7  23   3  s  1/2      -3.946594     2    12    core     -
          V      7  23   3  p  1/2      -2.089590
          V      7  23   3  p  3/2      -2.028024     6    18    core     -

          Cr     8  24   1  s  1/2    -430.255742     2     2    core     -
          Cr     8  24   2  s  1/2     -48.082322     2     4    core     -
          Cr     8  24   2  p  1/2     -40.773128
          Cr     8  24   2  p  3/2     -40.139335     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496662     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465765
          Cr     8  24   3  p  3/2      -2.388873     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38690099      -345273.722    -0.997
   1   1s1/2  1/2  -1   2    -109.38683269       345273.832     0.997
                                                      0.110    -0.000

   1   2s1/2 -1/2  -1  12      -6.73891716       -23345.952    -1.000
   1   2s1/2  1/2  -1   3      -6.73883562        23345.940     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95082700        -3546.153    -1.000
   1   2p3/2 -1/2  -2   4      -3.95079417        -1185.070    -0.330
   1   2p1/2 -1/2   1   5      -3.98310800        -6006.064     0.330
   1   2p3/2  1/2  -2   3      -3.95076141         1179.062     0.336
   1   2p1/2  1/2   1   3      -3.98314075         6012.061    -0.336
   1   2p3/2  3/2  -2   3      -3.95072872         3546.165     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.097
  *********************************************************


          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    -355.64451468     -1761364.636    -0.992
   2   1s1/2  1/2  -1   2    -355.64450284      1761364.614     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.14618647      -154147.045    -0.999
   2   2s1/2  1/2  -1   3     -38.14595637       154148.239     0.999
                                                      1.194    -0.000

   2   2p3/2 -3/2  -2  10     -31.28010689       -25850.498    -0.998
   2   2p3/2 -1/2  -2   3     -31.28004543        -8620.014    -0.332
   2   2p1/2 -1/2   1   5     -31.70306093       -45072.218     0.332
   2   2p3/2  1/2  -2   3     -31.27998399         8613.724     0.333
   2   2p1/2  1/2   1   3     -31.70312124        45078.301    -0.332
   2   2p3/2  3/2  -2   3     -31.27992257        25850.702     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37541586       -21235.888    -1.000
   2   3s1/2  1/2  -1   3      -3.37474409        21235.772     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64305105        -2969.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.64282668        -1001.502    -0.321
   2   3p1/2 -1/2   1   5      -1.69076193        -5180.216     0.321
   2   3p3/2  1/2  -2   3      -1.64260439          978.412     0.345
   2   3p1/2  1/2   1   3      -1.69098446         5203.332    -0.345
   2   3p3/2  3/2  -2   3      -1.64238413         2969.158     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.048
                                      (S)             1.056
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000507

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05824817     -2023744.510    -0.991
   3   1s1/2  1/2  -1   2    -392.05822529      2023744.590     0.991
                                                      0.080    -0.000

   3   2s1/2 -1/2  -1   7     -43.00307499      -180179.842    -0.998
   3   2s1/2  1/2  -1   3     -43.00247271       180183.040     0.998
                                                      3.199    -0.000

   3   2p3/2 -3/2  -2   9     -35.60843899       -30281.176    -0.998
   3   2p3/2 -1/2  -2   3     -35.60827880       -10101.634    -0.332
   3   2p1/2 -1/2   1   5     -36.12851506       -53015.225     0.331
   3   2p3/2  1/2  -2   3     -35.60811871        10086.018     0.334
   3   2p1/2  1/2   1   3     -36.12867200        53030.292    -0.333
   3   2p3/2  3/2  -2   3     -35.60795871        30281.717     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93898695       -25409.764    -1.000
   3   3s1/2  1/2  -1   3      -3.93740901        25408.914     1.000
                                                     -0.850     0.000

   3   3p3/2 -3/2  -2  14      -2.02095249        -3603.500    -1.000
   3   3p3/2 -1/2  -2   4      -2.02042619        -1227.639    -0.310
   3   3p1/2 -1/2   1   5      -2.08143516        -6302.814     0.310
   3   3p3/2  1/2  -2   4      -2.01990884         1176.511     0.355
   3   3p1/2  1/2   1   4      -2.08195376         6354.129    -0.355
   3   3p3/2  3/2  -2   3      -2.01939999         3603.306     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.416
                                      (S)             2.429
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000487

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25107263     -2312185.044    -0.990
   4   1s1/2  1/2  -1   2    -430.25114893      2312182.996     0.990
                                                     -2.048     0.000

   4   2s1/2 -1/2  -1   7     -48.07153511      -209189.833    -0.998
   4   2s1/2  1/2  -1   3     -48.08319860       209125.122     0.998
                                                    -64.711     0.000

   4   2p3/2 -3/2  -2   9     -40.12986466       -35202.335    -0.998
   4   2p3/2 -1/2  -2   4     -40.13288528       -11593.326    -0.345
   4   2p1/2 -1/2   1   5     -40.76975627       -62034.484     0.344
   4   2p3/2  1/2  -2   3     -40.13593414        11877.278     0.320
   4   2p1/2  1/2   1   3     -40.76677455        61761.626    -0.319
   4   2p3/2  3/2  -2   3     -40.13901205        35191.406     0.998
                                                      0.165     0.000

   4   3s1/2 -1/2  -1  11      -4.47778402       -29970.346    -1.000
   4   3s1/2  1/2  -1   3      -4.50540133        29996.894     1.000
                                                     26.547    -0.000

   4   3p3/2 -3/2  -2  14      -2.37064197        -4289.515    -1.000
   4   3p3/2 -1/2  -2   4      -2.37776628        -1193.688    -0.587
   4   3p1/2 -1/2   1   5      -2.46729140        -7816.854     0.587
   4   3p3/2  1/2  -2   4      -2.38627133         2072.882    -0.018
   4   3p1/2  1/2   1   4      -2.45874786         6931.668     0.018
   4   3p3/2  3/2  -2   3      -2.39753400         4295.525     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -40.028
                                      (S)           -40.211
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002933

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40048945      -345275.381    -0.997
   5   1s1/2  1/2  -1   2    -109.40042220       345275.481     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.74951891       -23352.214    -1.000
   5   2s1/2  1/2  -1   3      -6.74943951        23352.199     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96152560        -3547.643    -1.000
   5   2p3/2 -1/2  -2   4      -3.96149374        -1185.478    -0.331
   5   2p1/2 -1/2   1   5      -3.99382312        -6008.650     0.330
   5   2p3/2  1/2  -2   3      -3.96146193         1179.645     0.336
   5   2p1/2  1/2   1   3      -3.99385491         6014.473    -0.336
   5   2p3/2  3/2  -2   3      -3.96143019         3547.654     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (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    -355.65467690     -1761363.266    -0.992
   6   1s1/2  1/2  -1   2    -355.65466360      1761363.267     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15756905      -154145.956    -0.999
   6   2s1/2  1/2  -1   3     -38.15727687       154147.481     0.999
                                                      1.525    -0.000

   6   2p3/2 -3/2  -2  10     -31.29136437       -25850.125    -0.998
   6   2p3/2 -1/2  -2   3     -31.29128624        -8620.753    -0.332
   6   2p1/2 -1/2   1   5     -31.71427850       -45070.780     0.331
   6   2p3/2  1/2  -2   3     -31.29120814         8612.757     0.333
   6   2p1/2  1/2   1   3     -31.71435516        45078.513    -0.332
   6   2p3/2  3/2  -2   3     -31.29113006        25850.385     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38413975       -21251.521    -1.000
   6   3s1/2  1/2  -1   3      -3.38328227        21251.381     1.000
                                                     -0.140     0.000

   6   3p3/2 -3/2  -2  14      -1.65098082        -2972.779    -1.000
   6   3p3/2 -1/2  -2   4      -1.65069359        -1006.036    -0.317
   6   3p1/2 -1/2   1   5      -1.69864200        -5182.987     0.317
   6   3p3/2  1/2  -2   3      -1.65040975          976.560     0.349
   6   3p1/2  1/2   1   3      -1.69892613         5212.496    -0.349
   6   3p3/2  3/2  -2   3      -1.65012921         2972.739     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.375
                                      (S)             1.386
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000614

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06714158     -2023743.633    -0.991
   7   1s1/2  1/2  -1   2    -392.06711799      2023743.735     0.991
                                                      0.102    -0.000

   7   2s1/2 -1/2  -1   7     -43.01289551      -180178.318    -0.998
   7   2s1/2  1/2  -1   3     -43.01219240       180182.067     0.998
                                                      3.749    -0.000

   7   2p3/2 -3/2  -2   9     -35.61814744       -30280.785    -0.998
   7   2p3/2 -1/2  -2   3     -35.61796065       -10102.818    -0.332
   7   2p1/2 -1/2   1   5     -36.13816390       -53013.368     0.331
   7   2p3/2  1/2  -2   3     -35.61777400        10084.612     0.334
   7   2p1/2  1/2   1   3     -36.13834685        53030.931    -0.333
   7   2p3/2  3/2  -2   3     -35.61758748        30281.420     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94751347       -25421.197    -1.000
   7   3s1/2  1/2  -1   3      -3.94567399        25420.183     1.000
                                                     -1.014     0.000

   7   3p3/2 -3/2  -2  14      -2.02892800        -3606.294    -1.000
   7   3p3/2 -1/2  -2   4      -2.02831316        -1233.114    -0.307
   7   3p1/2 -1/2   1   5      -2.08929941        -6302.958     0.307
   7   3p3/2  1/2  -2   4      -2.02771050         1173.554     0.359
   7   3p1/2  1/2   1   4      -2.08990357         6362.744    -0.359
   7   3p3/2  3/2  -2   3      -2.02711932         3606.061     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.822
                                      (S)             2.837
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000520

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25569989     -2312185.197    -0.990
   8   1s1/2  1/2  -1   2    -430.25578383      2312183.022     0.990
                                                     -2.175     0.000

   8   2s1/2 -1/2  -1   7     -48.07613655      -209190.544    -0.998
   8   2s1/2  1/2  -1   3     -48.08850946       209121.937     0.998
                                                    -68.607     0.000

   8   2p3/2 -3/2  -2   9     -40.13448271       -35202.423    -0.998
   8   2p3/2 -1/2  -2   4     -40.13768560       -11584.968    -0.346
   8   2p1/2 -1/2   1   5     -40.77474287       -62042.010     0.345
   8   2p3/2  1/2  -2   3     -40.14092024        11886.232     0.319
   8   2p1/2  1/2   1   3     -40.77157941        61752.510    -0.318
   8   2p3/2  3/2  -2   3     -40.14418763        35190.835     0.998
                                                      0.175     0.000

   8   3s1/2 -1/2  -1  11      -4.48202363       -29974.263    -1.000
   8   3s1/2  1/2  -1   3      -4.51130038        30002.379     1.000
                                                     28.116    -0.000

   8   3p3/2 -3/2  -2  14      -2.37461803        -4290.676    -1.000
   8   3p3/2 -1/2  -2   4      -2.38207212        -1189.230    -0.599
   8   3p1/2 -1/2   1   5      -2.47258770        -7824.176     0.598
   8   3p3/2  1/2  -2   4      -2.39103366         2124.523    -0.040
   8   3p1/2  1/2   1   4      -2.46358545         6882.538     0.041
   8   3p3/2  3/2  -2   3      -2.40312918         4297.037     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -42.474
                                      (S)           -42.666
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002859


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317910438
                  INT       -0.0317910438     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004286388
                  INT       -0.0004286388     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000070967
                  INT        0.0000070967     RAT   1.0000000000
 IT   2  charge   DNS       -0.0362505531
                  INT       -0.0362505531     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007620605
                  INT       -0.0007620605     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002312492
                  INT       -0.0002312492     RAT   1.0000000000
 IT   3  charge   DNS       -0.0142875120
                  INT       -0.0142875120     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028392295
                  INT       -0.0028392295     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001195579
                  INT       -0.0001195579     RAT   1.0000000000
 IT   4  charge   DNS        0.0053674164
                  INT        0.0053674164     RAT   1.0000000000
 IT   4  spin     DNS        0.0013086586
                  INT        0.0013086586     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000101523
                  INT       -0.0000101523     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322789312
                  INT       -0.0322789312     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003095041
                  INT       -0.0003095041     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000029819
                  INT       -0.0000029819     RAT   1.0000000000
 IT   6  charge   DNS       -0.0445912731
                  INT       -0.0445912731     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016949657
                  INT       -0.0016949657     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001515377
                  INT       -0.0001515377     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305868984
                  INT       -0.0305868984     RAT   1.0000000000
 IT   7  spin     DNS       -0.0038290293
                  INT       -0.0038290293     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000811656
                  INT       -0.0000811656     RAT   1.0000000000
 IT   8  charge   DNS       -0.0106299826
                  INT       -0.0106299826     RAT   1.0000000000
 IT   8  spin     DNS        0.0036949941
                  INT        0.0036949941     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002549208
                  INT       -0.0002549208     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9890476668
 <SCF>:     TOTDOSEF    33.3365398220  TOTDOSEFX   33.3365398220

 <CHRDNS>:  TOTNOS       8.9890476668  DQ          -0.0109523332
 <CHRDNS>:  TOTDOS      33.3365398220  TOTDOSX     33.3365398220


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01095233 els.
 E_F CORRECTION      0.00032854
 NEW FERMI ENERGY    0.69995396


  33 E= 0.7000 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1756   1.0470    0.0014  -0.0018  -0.00000  0.00000    -4.81 s      0.10
  p    1.7303   1.5355   -0.0502  -0.0066   0.00135  0.00001     0.03 ns     0.00
  d    1.7176   0.3347   -0.0172   0.0020  -0.00565 -0.00008    -0.02 cor    0.10
  f    0.3858   0.0602   -0.0107   0.0007  -0.00128  0.00002   -0.01
 sum   4.0093   2.9775   -0.0767  -0.0057  -0.00558 -0.00006    -4.81 v+c   -4.71
 E_band         1.28826990 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2136   0.5625   -0.0032  -0.0018   0.00000  0.00000    -8.63 s      1.06
  p    2.7880   0.6807   -0.1610   0.0002   0.00175 -0.00006    -0.07 ns    -0.01
  d   15.8832   2.5952   -0.4519  -0.0187   0.02221 -0.00108    -0.17 cor    1.05
  f    0.4085   0.0670   -0.0113   0.0007  -0.00121  0.00002   -0.01
 sum  19.2932   3.9055   -0.6274  -0.0196   0.02275 -0.00112    -8.88 v+c   -7.83
 E_band         2.20475818 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2092   0.6044   -0.0026  -0.0020   0.00000  0.00000    -9.81 s      2.43
  p    2.6344   0.7448   -0.1507  -0.0010   0.00192 -0.00004    -0.04 ns    -0.01
  d   18.7139   3.5851   -0.3556  -0.0429   0.03774 -0.00029     0.06 cor    2.42
  f    0.3925   0.0638   -0.0109   0.0007  -0.00119  0.00002   -0.01
 sum  21.9499   4.9981   -0.5197  -0.0453   0.03847 -0.00032    -9.80 v+c   -7.39
 E_band         2.85567137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2099   0.6365   -0.0035   0.0024   0.00000 -0.00000    16.07 s    -40.21
  p    2.5852   0.7843   -0.1606   0.0057   0.00223 -0.00010    -0.17 ns     0.18
  d   19.3232   4.5954   -1.3621   0.2846   0.16221 -0.00329    -2.42 cor  -40.03
  f    0.3777   0.0609   -0.0095   0.0008  -0.00112  0.00002   -0.01
 sum  22.4960   6.0771   -1.5357   0.2935   0.16333 -0.00337    13.48 v+c  -26.55
 E_band         3.49659797 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2240   1.0445    0.0027  -0.0018  -0.00000  0.00000    -5.05 s      0.08
  p    1.6880   1.5433   -0.0442  -0.0063   0.00113  0.00001     0.03 ns     0.00
  d    1.9376   0.3554   -0.0430   0.0024  -0.00688 -0.00013    -0.02 cor    0.08
  f    0.3784   0.0616   -0.0144   0.0008  -0.00145  0.00001   -0.01
 sum   4.2280   3.0048   -0.0990  -0.0049  -0.00720 -0.00011    -5.05 v+c   -4.97
 E_band         1.28128306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.5573   -0.0028  -0.0017   0.00000  0.00000    -8.08 s      1.39
  p    2.5172   0.7077   -0.1394  -0.0002   0.00160 -0.00004    -0.04 ns    -0.01
  d   13.7778   2.5938   -0.4193  -0.0234   0.01862 -0.00083    -0.11 cor    1.38
  f    0.4100   0.0679   -0.0155   0.0008  -0.00149  0.00001   -0.01
 sum  16.9411   3.9267   -0.5770  -0.0244   0.01872 -0.00086    -8.25 v+c   -6.87
 E_band         2.18479072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2352   0.5983   -0.0022  -0.0019   0.00000  0.00000    -9.40 s      2.84
  p    2.3965   0.7685   -0.1291  -0.0013   0.00164 -0.00003    -0.02 ns    -0.01
  d   18.1369   3.5870   -0.2999  -0.0494   0.02408 -0.00017     0.11 cor    2.82
  f    0.3933   0.0647   -0.0149   0.0008  -0.00144  0.00001   -0.01
 sum  21.1620   5.0185   -0.4462  -0.0518   0.02428 -0.00019    -9.32 v+c   -6.50
 E_band         2.83268117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7000 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2390   0.6285   -0.0030   0.0028   0.00000 -0.00000    17.71 s    -42.67
  p    2.3685   0.8040   -0.1382   0.0058   0.00190 -0.00008    -0.15 ns     0.19
  d   21.0769   4.5991   -0.5748   0.3316   0.16801 -0.00448    -3.09 cor  -42.47
  f    0.3779   0.0619   -0.0134   0.0009  -0.00137  0.00001   -0.01
 sum  24.0624   6.0935   -0.7293   0.3412   0.16855 -0.00455    14.46 v+c  -28.02
 E_band         3.47741780 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.3365   9.0000             0.1199           -0.00261
 E_band         4.90433967 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.977458105352193     
 <SCF>:   QEL    21.905515247160395     
 <SCF>:   QEL    22.998140814757338     
 <SCF>:   QEL    24.077135687798886     
 <SCF>:   QEL    13.004778578174269     
 <SCF>:   QEL    21.926721916959572     
 <SCF>:   QEL    23.018494469557609     
 <SCF>:   QEL    24.093489880548209     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97746  -0.02254  -0.00000    1  -0.00516   0.00361
       2   721  22  21.90552  -0.09448   0.00000    1  -0.00516   0.00361
       3   721  23  22.99814  -0.00186   0.00000    1  -0.00516   0.00361
       4   721  24  24.07714   0.07714  -0.00000    1  -0.00516   0.00361
       5   721  13  13.00478   0.00478   0.00000    2   0.00516  -0.00361
       6   721  22  21.92672  -0.07328  -0.00000    2   0.00516  -0.00361
       7   721  23  23.01849   0.01849  -0.00000    2   0.00516  -0.00361
       8   721  24  24.09349   0.09349  -0.00000    2   0.00516  -0.00361

     total energy       -3090.29852457

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751073
 *******************************************************************************

     rms-error for type  1:  V =  5.3196D-02     B =  8.0843D-04
     rms-error for type  2:  V =  1.7768D-02     B =  1.8561D-03
     rms-error for type  3:  V =  1.1535D-02     B =  3.6130D-03
     rms-error for type  4:  V =  2.3100D-02     B =  2.1934D-02
     rms-error for type  5:  V =  4.8004D-02     B =  7.4387D-04
     rms-error for type  6:  V =  1.2230D-02     B =  2.2578D-03
     rms-error for type  7:  V =  7.1184D-03     B =  4.0875D-03
     rms-error for type  8:  V =  5.5138D-02     B =  1.8809D-02
     iter.  12     average:  V =  5.5138D-02     B =  2.1934D-02

     execution time for last iteration        11.055 sec


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


 *******************************************************************************
  12 ERR 0.551E-01 0.219E-01 EF  0.69995  0.00033 D  33.337 M   0.1199  -0.0026
     ETOT      -3090.29852457    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387741     2     2    core     -
          Al     1  13   2  s  1/2      -6.740432     2     4    core     -
          Al     1  13   2  p  1/2      -3.984603
          Al     1  13   2  p  3/2      -3.952258     6    10    core     -

          Ti     2  22   1  s  1/2    -355.643876     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703162
          Ti     2  22   2  p  3/2     -31.280092     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375541     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691295
          Ti     2  22   3  p  3/2      -1.643139     6    18    core     -

          V      3  23   1  s  1/2    -392.056964     2     2    core     -
          V      3  23   2  s  1/2     -43.002488     2     4    core     -
          V      3  23   2  p  1/2     -36.128180
          V      3  23   2  p  3/2     -35.607794     6    10    core     -
          V      3  23   3  s  1/2      -3.938569     2    12    core     -
          V      3  23   3  p  1/2      -2.082039
          V      3  23   3  p  3/2      -2.020530     6    18    core     -

          Cr     4  24   1  s  1/2    -430.247233     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075390     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766000
          Cr     4  24   2  p  3/2     -40.132222     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491764     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461129
          Cr     4  24   3  p  3/2      -2.384277     6    18    core     -

          Al     5  13   1  s  1/2    -109.400617     2     2    core     -
          Al     5  13   2  s  1/2      -6.750446     2     4    core     -
          Al     5  13   2  p  1/2      -3.994722
          Al     5  13   2  p  3/2      -3.962363     6    10    core     -

          Ti     6  22   1  s  1/2    -355.653786     2     2    core     -
          Ti     6  22   2  s  1/2     -38.157337     2     4    core     -
          Ti     6  22   2  p  1/2     -31.714132
          Ti     6  22   2  p  3/2     -31.291069     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384030     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699077
          Ti     6  22   3  p  3/2      -1.650850     6    18    core     -

          V      7  23   1  s  1/2    -392.065559     2     2    core     -
          V      7  23   2  s  1/2     -43.011930     2     4    core     -
          V      7  23   2  p  1/2     -36.137515
          V      7  23   2  p  3/2     -35.617136     6    10    core     -
          V      7  23   3  s  1/2      -3.946741     2    12    core     -
          V      7  23   3  p  1/2      -2.089733
          V      7  23   3  p  3/2      -2.028169     6    18    core     -

          Cr     8  24   1  s  1/2    -430.251841     2     2    core     -
          Cr     8  24   2  s  1/2     -48.080272     2     4    core     -
          Cr     8  24   2  p  1/2     -40.770825
          Cr     8  24   2  p  3/2     -40.137051     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496784     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465902
          Cr     8  24   3  p  3/2      -2.389021     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38777621      -345273.583    -0.997
   1   1s1/2  1/2  -1   2    -109.38770647       345273.696     0.997
                                                      0.113    -0.000

   1   2s1/2 -1/2  -1  12      -6.74047337       -23345.746    -1.000
   1   2s1/2  1/2  -1   3      -6.74039014        23345.733     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95230790        -3546.088    -1.000
   1   2p3/2 -1/2  -2   4      -3.95227438        -1185.112    -0.330
   1   2p1/2 -1/2   1   5      -3.98458675        -6005.885     0.330
   1   2p3/2  1/2  -2   3      -3.95224093         1178.977     0.336
   1   2p1/2  1/2   1   3      -3.98462018         6012.009    -0.336
   1   2p3/2  3/2  -2   3      -3.95220755         3546.099     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.64388215     -1761363.743    -0.992
   2   1s1/2  1/2  -1   2    -355.64387039      1761363.720     0.992
                                                     -0.023     0.000

   2   2s1/2 -1/2  -1   8     -38.14635995      -154145.651    -0.999
   2   2s1/2  1/2  -1   3     -38.14612018       154146.898     0.999
                                                      1.247    -0.000

   2   2p3/2 -3/2  -2  10     -31.28018763       -25850.157    -0.998
   2   2p3/2 -1/2  -2   3     -31.28012365        -8620.031    -0.332
   2   2p1/2 -1/2   1   5     -31.70313044       -45071.509     0.332
   2   2p3/2  1/2  -2   3     -31.28005969         8613.483     0.333
   2   2p1/2  1/2   1   3     -31.70319321        45077.841    -0.332
   2   2p3/2  3/2  -2   3     -31.27999575        25850.370     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37589119       -21236.399    -1.000
   2   3s1/2  1/2  -1   3      -3.37519112        21236.278     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.64348681        -2969.340    -1.000
   2   3p3/2 -1/2  -2   4      -1.64325292        -1002.057    -0.320
   2   3p1/2 -1/2   1   5      -1.69118163        -5179.959     0.320
   2   3p3/2  1/2  -2   3      -1.64302129          977.997     0.346
   2   3p1/2  1/2   1   3      -1.69141351         5204.047    -0.346
   2   3p3/2  3/2  -2   3      -1.64279186         2969.306     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.094
                                      (S)             1.103
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000527

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05697557     -2023743.383    -0.991
   3   1s1/2  1/2  -1   2    -392.05695251      2023743.466     0.991
                                                      0.083    -0.000

   3   2s1/2 -1/2  -1   7     -43.00280406      -180177.799    -0.998
   3   2s1/2  1/2  -1   3     -43.00217238       180181.158     0.998
                                                      3.359    -0.000

   3   2p3/2 -3/2  -2   9     -35.60804606       -30280.702    -0.998
   3   2p3/2 -1/2  -2   3     -35.60787815       -10101.858    -0.332
   3   2p1/2 -1/2   1   5     -36.12809794       -53014.061     0.331
   3   2p3/2  1/2  -2   3     -35.60771035        10085.490     0.334
   3   2p1/2  1/2   1   3     -36.12826242        53029.852    -0.333
   3   2p3/2  3/2  -2   3     -35.60754265        30281.271     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93939568       -25409.463    -1.000
   3   3s1/2  1/2  -1   3      -3.93774205        25408.564     1.000
                                                     -0.899     0.000

   3   3p3/2 -3/2  -2  14      -2.02134289        -3603.486    -1.000
   3   3p3/2 -1/2  -2   4      -2.02079103        -1228.945    -0.309
   3   3p1/2 -1/2   1   5      -2.08177653        -6301.449     0.309
   3   3p3/2  1/2  -2   4      -2.02024899         1175.375     0.356
   3   3p1/2  1/2   1   4      -2.08231989         6355.218    -0.356
   3   3p3/2  3/2  -2   3      -2.01971628         3603.280     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.529
                                      (S)             2.543
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000508

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24719709     -2312182.536    -0.990
   4   1s1/2  1/2  -1   2    -430.24726855      2312180.531     0.990
                                                     -2.004     0.000

   4   2s1/2 -1/2  -1   7     -48.06965388      -209184.674    -0.998
   4   2s1/2  1/2  -1   3     -48.08112641       209120.989     0.998
                                                    -63.685     0.000

   4   2p3/2 -3/2  -2   9     -40.12772441       -35201.243    -0.998
   4   2p3/2 -1/2  -2   4     -40.13069556       -11595.240    -0.345
   4   2p1/2 -1/2   1   5     -40.76749475       -62030.574     0.344
   4   2p3/2  1/2  -2   3     -40.13369402        11874.497     0.320
   4   2p1/2  1/2   1   3     -40.76456237        61762.235    -0.319
   4   2p3/2  3/2  -2   3     -40.13672059        35190.488     0.998
                                                      0.163     0.000

   4   3s1/2 -1/2  -1  11      -4.47818953       -29967.442    -1.000
   4   3s1/2  1/2  -1   3      -4.50533880        29993.684     1.000
                                                     26.242    -0.000

   4   3p3/2 -3/2  -2  14      -2.37106133        -4289.011    -1.000
   4   3p3/2 -1/2  -2   4      -2.37809023        -1195.051    -0.584
   4   3p1/2 -1/2   1   5      -2.46733616        -7814.311     0.583
   4   3p3/2  1/2  -2   4      -2.38646411         2058.364    -0.012
   4   3p1/2  1/2   1   4      -2.45892427         6945.077     0.012
   4   3p3/2  3/2  -2   3      -2.39749368         4294.951     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -39.267
                                      (S)           -39.447
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002882

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40065099      -345275.177    -0.997
   5   1s1/2  1/2  -1   2    -109.40058231       345275.280     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.75048665       -23351.797    -1.000
   5   2s1/2  1/2  -1   3      -6.75040559        23351.781     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96241131        -3547.528    -1.000
   5   2p3/2 -1/2  -2   4      -3.96237876        -1185.503    -0.331
   5   2p1/2 -1/2   1   5      -3.99470620        -6008.389     0.330
   5   2p3/2  1/2  -2   3      -3.96234628         1179.545     0.336
   5   2p1/2  1/2   1   3      -3.99473867         6014.337    -0.336
   5   2p3/2  3/2  -2   3      -3.96231386         3547.539     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          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    -355.65379306     -1761362.407    -0.992
   6   1s1/2  1/2  -1   2    -355.65377979      1761362.407     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15748922      -154144.502    -0.999
   6   2s1/2  1/2  -1   3     -38.15718559       154146.090     0.999
                                                      1.587    -0.000

   6   2p3/2 -3/2  -2  10     -31.29119036       -25849.775    -0.998
   6   2p3/2 -1/2  -2   3     -31.29110923        -8620.792    -0.332
   6   2p1/2 -1/2   1   5     -31.71409219       -45070.034     0.331
   6   2p3/2  1/2  -2   3     -31.29102813         8612.489     0.333
   6   2p1/2  1/2   1   3     -31.71417178        45078.063    -0.332
   6   2p3/2  3/2  -2   3     -31.29094706        25850.046     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38447583       -21251.611    -1.000
   6   3s1/2  1/2  -1   3      -3.38358495        21251.464     1.000
                                                     -0.147     0.000

   6   3p3/2 -3/2  -2  14      -1.65129274        -2972.835    -1.000
   6   3p3/2 -1/2  -2   4      -1.65099422        -1006.656    -0.317
   6   3p1/2 -1/2   1   5      -1.69893302        -5182.471     0.317
   6   3p3/2  1/2  -2   3      -1.65069938          976.036     0.349
   6   3p1/2  1/2   1   3      -1.69922818         5213.126    -0.349
   6   3p3/2  3/2  -2   3      -1.65040808         2972.793     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.430
                                      (S)             1.440
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000637

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06557074     -2023742.576    -0.991
   7   1s1/2  1/2  -1   2    -392.06554694      2023742.682     0.991
                                                      0.106    -0.000

   7   2s1/2 -1/2  -1   7     -43.01229803      -180176.257    -0.998
   7   2s1/2  1/2  -1   3     -43.01156146       180180.189     0.998
                                                      3.932    -0.000

   7   2p3/2 -3/2  -2   9     -35.61742938       -30280.314    -0.998
   7   2p3/2 -1/2  -2   3     -35.61723380       -10103.096    -0.332
   7   2p1/2 -1/2   1   5     -36.13741963       -53012.162     0.331
   7   2p3/2  1/2  -2   3     -35.61703837        10084.034     0.334
   7   2p1/2  1/2   1   3     -36.13761118        53030.550    -0.333
   7   2p3/2  3/2  -2   3     -35.61684308        30280.980     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.94770351       -25420.414    -1.000
   7   3s1/2  1/2  -1   3      -3.94577810        25419.342     1.000
                                                     -1.072     0.000

   7   3p3/2 -3/2  -2  14      -2.02911572        -3606.171    -1.000
   7   3p3/2 -1/2  -2   4      -2.02847171        -1234.578    -0.305
   7   3p1/2 -1/2   1   5      -2.08942981        -6301.208     0.305
   7   3p3/2  1/2  -2   4      -2.02784106         1172.246     0.360
   7   3p1/2  1/2   1   4      -2.09006205         6363.780    -0.360
   7   3p3/2  3/2  -2   3      -2.02722296         3605.924     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.951
                                      (S)             2.966
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000542

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25180157     -2312182.782    -0.990
   8   1s1/2  1/2  -1   2    -430.25188101      2312180.642     0.990
                                                     -2.139     0.000

   8   2s1/2 -1/2  -1   7     -48.07416000      -209185.583    -0.998
   8   2s1/2  1/2  -1   3     -48.08638577       209117.760     0.998
                                                    -67.823     0.000

   8   2p3/2 -3/2  -2   9     -40.13225701       -35201.372    -0.998
   8   2p3/2 -1/2  -2   4     -40.13542172       -11586.372    -0.346
   8   2p1/2 -1/2   1   5     -40.77241929       -62038.631     0.345
   8   2p3/2  1/2  -2   3     -40.13861744        11884.009     0.319
   8   2p1/2  1/2   1   3     -40.76929395        61752.623    -0.318
   8   2p3/2  3/2  -2   3     -40.14184510        35189.916     0.998
                                                      0.173     0.000

   8   3s1/2 -1/2  -1  11      -4.48232864       -29971.060    -1.000
   8   3s1/2  1/2  -1   3      -4.51124001        29998.975     1.000
                                                     27.914    -0.000

   8   3p3/2 -3/2  -2  14      -2.37494645        -4290.103    -1.000
   8   3p3/2 -1/2  -2   4      -2.38232790        -1190.063    -0.596
   8   3p1/2 -1/2   1   5      -2.47261756        -7822.059     0.596
   8   3p3/2  1/2  -2   4      -2.39118863         2112.851    -0.036
   8   3p1/2  1/2   1   4      -2.46371643         6892.971     0.036
   8   3p3/2  3/2  -2   3      -2.40309768         4296.418     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -41.859
                                      (S)           -42.048
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002821


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318469230
                  INT       -0.0318469230     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004263090
                  INT       -0.0004263090     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000065123
                  INT        0.0000065123     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358690214
                  INT       -0.0358690214     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008118627
                  INT       -0.0008118627     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002258798
                  INT       -0.0002258798     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140333403
                  INT       -0.0140333403     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028675736
                  INT       -0.0028675736     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001121112
                  INT       -0.0001121112     RAT   1.0000000000
 IT   4  charge   DNS        0.0053472963
                  INT        0.0053472963     RAT   1.0000000000
 IT   4  spin     DNS        0.0011371979
                  INT        0.0011371979     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000007692
                  INT       -0.0000007692     RAT   0.9999999999
 IT   5  charge   DNS       -0.0323088383
                  INT       -0.0323088383     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003098963
                  INT       -0.0003098963     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000036969
                  INT       -0.0000036969     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444523186
                  INT       -0.0444523186     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017228207
                  INT       -0.0017228207     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001472416
                  INT       -0.0001472416     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305812620
                  INT       -0.0305812620     RAT   1.0000000000
 IT   7  spin     DNS       -0.0038187249
                  INT       -0.0038187249     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000767351
                  INT       -0.0000767351     RAT   1.0000000000
 IT   8  charge   DNS       -0.0107276716
                  INT       -0.0107276716     RAT   1.0000000000
 IT   8  spin     DNS        0.0035786137
                  INT        0.0035786137     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002459496
                  INT       -0.0002459496     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0063070023
 <SCF>:     TOTDOSEF    33.1803041039  TOTDOSEFX   33.1803041039

 <CHRDNS>:  TOTNOS       9.0063070023  DQ           0.0063070023
 <CHRDNS>:  TOTDOS      33.1803041039  TOTDOSX     33.1803041039


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00630700 els.
 E_F CORRECTION     -0.00019008
 NEW FERMI ENERGY    0.69976388


  33 E= 0.6998 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1751   1.0474    0.0014  -0.0017  -0.00000  0.00000    -4.72 s      0.10
  p    1.7155   1.5360   -0.0482  -0.0065   0.00133  0.00001     0.03 ns     0.00
  d    1.7178   0.3347   -0.0165   0.0019  -0.00561 -0.00008    -0.02 cor    0.10
  f    0.3847   0.0602   -0.0103   0.0007  -0.00128  0.00002   -0.01
 sum   3.9931   2.9784   -0.0736  -0.0056  -0.00556 -0.00006    -4.72 v+c   -4.62
 E_band         1.28796337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2123   0.5624   -0.0031  -0.0017   0.00000  0.00000    -8.51 s      1.10
  p    2.7666   0.6804   -0.1581   0.0002   0.00176 -0.00006    -0.07 ns    -0.01
  d   15.8449   2.5964   -0.4463  -0.0188   0.02324 -0.00105    -0.16 cor    1.09
  f    0.4071   0.0670   -0.0110   0.0007  -0.00121  0.00002   -0.01
 sum  19.2310   3.9062   -0.6184  -0.0197   0.02379 -0.00109    -8.76 v+c   -7.66
 E_band         2.20461874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.6043   -0.0024  -0.0020   0.00000  0.00000    -9.73 s      2.54
  p    2.6123   0.7444   -0.1473  -0.0011   0.00191 -0.00004    -0.04 ns    -0.01
  d   18.6156   3.5871   -0.3420  -0.0433   0.03770 -0.00026     0.07 cor    2.53
  f    0.3912   0.0638   -0.0106   0.0006  -0.00119  0.00002   -0.01
 sum  21.8270   4.9997   -0.5024  -0.0457   0.03842 -0.00029    -9.71 v+c   -7.18
 E_band         2.85584721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2087   0.6364   -0.0034   0.0024   0.00000 -0.00000    15.73 s    -39.45
  p    2.5632   0.7839   -0.1569   0.0055   0.00221 -0.00009    -0.16 ns     0.18
  d   19.2062   4.5959   -1.3192   0.2796   0.15900 -0.00323    -2.37 cor  -39.27
  f    0.3764   0.0609   -0.0092   0.0008  -0.00112  0.00002   -0.01
 sum  22.3545   6.0771   -1.4886   0.2883   0.16009 -0.00330    13.19 v+c  -26.08
 E_band         3.49577410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2236   1.0445    0.0028  -0.0018  -0.00000  0.00000    -4.95 s      0.09
  p    1.6752   1.5430   -0.0426  -0.0062   0.00110  0.00001     0.03 ns     0.00
  d    1.9357   0.3553   -0.0424   0.0024  -0.00679 -0.00012    -0.02 cor    0.09
  f    0.3770   0.0616   -0.0141   0.0007  -0.00144  0.00001   -0.01
 sum   4.2115   3.0044   -0.0963  -0.0049  -0.00712 -0.00011    -4.95 v+c   -4.86
 E_band         1.28062641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5571   -0.0026  -0.0016   0.00000  0.00000    -7.98 s      1.44
  p    2.4967   0.7075   -0.1363  -0.0002   0.00159 -0.00004    -0.04 ns    -0.01
  d   13.7366   2.5941   -0.4073  -0.0233   0.01895 -0.00080    -0.10 cor    1.43
  f    0.4084   0.0679   -0.0151   0.0008  -0.00148  0.00001   -0.01
 sum  16.8766   3.9266   -0.5613  -0.0244   0.01906 -0.00083    -8.13 v+c   -6.70
 E_band         2.18407015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5981   -0.0020  -0.0019   0.00000  0.00000    -9.33 s      2.97
  p    2.3760   0.7682   -0.1259  -0.0013   0.00161 -0.00003    -0.02 ns    -0.02
  d   18.0663   3.5856   -0.2835  -0.0496   0.02388 -0.00014     0.12 cor    2.95
  f    0.3918   0.0647   -0.0146   0.0007  -0.00143  0.00001   -0.01
 sum  21.0683   5.0166   -0.4259  -0.0521   0.02406 -0.00016    -9.24 v+c   -6.29
 E_band         2.83076673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6998 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2379   0.6284   -0.0028   0.0028   0.00000 -0.00000    17.46 s    -42.05
  p    2.3479   0.8037   -0.1347   0.0057   0.00188 -0.00008    -0.15 ns     0.19
  d   20.9925   4.5989   -0.5454   0.3275   0.16600 -0.00442    -3.05 cor  -41.86
  f    0.3765   0.0619   -0.0131   0.0009  -0.00136  0.00001   -0.01
 sum  23.9548   6.0929   -0.6960   0.3369   0.16652 -0.00449    14.25 v+c  -27.61
 E_band         3.47606631 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.1803   9.0000             0.1173           -0.00255
 E_band         4.90286362 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.978358609890032     
 <SCF>:   QEL    21.906168760055770     
 <SCF>:   QEL    22.999651012215296     
 <SCF>:   QEL    24.077104839475634     
 <SCF>:   QEL    13.004390765684775     
 <SCF>:   QEL    21.926560870175113     
 <SCF>:   QEL    23.016623925847675     
 <SCF>:   QEL    24.092905366675886     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.97836  -0.02164  -0.00000    1  -0.00440   0.00308
       2   721  22  21.90617  -0.09383   0.00000    1  -0.00440   0.00308
       3   721  23  22.99965  -0.00035   0.00000    1  -0.00440   0.00308
       4   721  24  24.07710   0.07710   0.00000    1  -0.00440   0.00308
       5   721  13  13.00439   0.00439  -0.00000    2   0.00440  -0.00308
       6   721  22  21.92656  -0.07344  -0.00000    2   0.00440  -0.00308
       7   721  23  23.01662   0.01662  -0.00000    2   0.00440  -0.00308
       8   721  24  24.09291   0.09291   0.00000    2   0.00440  -0.00308

     total energy       -3090.29855648

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751025
 *******************************************************************************

     rms-error for type  1:  V =  4.6905D-02     B =  7.3201D-04
     rms-error for type  2:  V =  1.6101D-02     B =  1.7898D-03
     rms-error for type  3:  V =  9.8284D-03     B =  3.4661D-03
     rms-error for type  4:  V =  2.2698D-02     B =  2.1269D-02
     rms-error for type  5:  V =  4.9895D-02     B =  6.8035D-04
     rms-error for type  6:  V =  1.7388D-02     B =  2.1406D-03
     rms-error for type  7:  V =  1.8141D-02     B =  3.8926D-03
     rms-error for type  8:  V =  5.3366D-02     B =  1.8214D-02
     iter.  13     average:  V =  5.3366D-02     B =  2.1269D-02

     execution time for last iteration        11.062 sec


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


 *******************************************************************************
  13 ERR 0.534E-01 0.213E-01 EF  0.69976 -0.00019 D  33.180 M   0.1173  -0.0026
     ETOT      -3090.29855648    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.643

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.388709     2     2    core     -
          Al     1  13   2  s  1/2      -6.742844     2     4    core     -
          Al     1  13   2  p  1/2      -3.986861
          Al     1  13   2  p  3/2      -3.954518     6    10    core     -

          Ti     2  22   1  s  1/2    -355.641502     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145497     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702214
          Ti     2  22   2  p  3/2     -31.279157     6    10    core     -
          Ti     2  22   3  s  1/2      -3.375825     2    12    core     -
          Ti     2  22   3  p  1/2      -1.691551
          Ti     2  22   3  p  3/2      -1.643396     6    18    core     -

          V      3  23   1  s  1/2    -392.053184     2     2    core     -
          V      3  23   2  s  1/2     -43.000695     2     4    core     -
          V      3  23   2  p  1/2     -36.126122
          V      3  23   2  p  3/2     -35.605755     6    10    core     -
          V      3  23   3  s  1/2      -3.938616     2    12    core     -
          V      3  23   3  p  1/2      -2.082098
          V      3  23   3  p  3/2      -2.020597     6    18    core     -

          Cr     4  24   1  s  1/2    -430.239022     2     2    core     -
          Cr     4  24   2  s  1/2     -48.070755     2     4    core     -
          Cr     4  24   2  p  1/2     -40.760871
          Cr     4  24   2  p  3/2     -40.127131     6    10    core     -
          Cr     4  24   3  s  1/2      -4.491665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461083
          Cr     4  24   3  p  3/2      -2.384257     6    18    core     -

          Al     5  13   1  s  1/2    -109.400022     2     2    core     -
          Al     5  13   2  s  1/2      -6.751535     2     4    core     -
          Al     5  13   2  p  1/2      -3.995643
          Al     5  13   2  p  3/2      -3.963286     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651058     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156210     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712801
          Ti     6  22   2  p  3/2     -31.289751     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384076     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699115
          Ti     6  22   3  p  3/2      -1.650891     6    18    core     -

          V      7  23   1  s  1/2    -392.061739     2     2    core     -
          V      7  23   2  s  1/2     -43.010002     2     4    core     -
          V      7  23   2  p  1/2     -36.135333
          V      7  23   2  p  3/2     -35.614972     6    10    core     -
          V      7  23   3  s  1/2      -3.946692     2    12    core     -
          V      7  23   3  p  1/2      -2.089710
          V      7  23   3  p  3/2      -2.028156     6    18    core     -

          Cr     8  24   1  s  1/2    -430.243823     2     2    core     -
          Cr     8  24   2  s  1/2     -48.075707     2     4    core     -
          Cr     8  24   2  p  1/2     -40.765780
          Cr     8  24   2  p  3/2     -40.132043     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496691     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465869
          Cr     8  24   3  p  3/2      -2.389014     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38874489      -345273.244    -0.997
   1   1s1/2  1/2  -1   2    -109.38867270       345273.361     0.997
                                                      0.117    -0.000

   1   2s1/2 -1/2  -1  12      -6.74288685       -23345.099    -1.000
   1   2s1/2  1/2  -1   3      -6.74280076        23345.086     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95456953        -3545.903    -1.000
   1   2p3/2 -1/2  -2   4      -3.95453483        -1185.160    -0.330
   1   2p1/2 -1/2   1   5      -3.98684396        -6005.459     0.330
   1   2p3/2  1/2  -2   3      -3.95450020         1178.808     0.336
   1   2p1/2  1/2   1   3      -3.98687857         6011.799    -0.336
   1   2p3/2  3/2  -2   3      -3.95446564         3545.916     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


          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    -355.64150728     -1761361.973    -0.992
   2   1s1/2  1/2  -1   2    -355.64149577      1761361.948     0.992
                                                     -0.025     0.000

   2   2s1/2 -1/2  -1   8     -38.14562600      -154142.559    -0.999
   2   2s1/2  1/2  -1   3     -38.14536738       154143.910     0.999
                                                      1.351    -0.000

   2   2p3/2 -3/2  -2  10     -31.27926021       -25849.427    -0.998
   2   2p3/2 -1/2  -2   3     -31.27919132        -8620.042    -0.332
   2   2p1/2 -1/2   1   5     -31.70218002       -45070.016     0.331
   2   2p3/2  1/2  -2   3     -31.27912245         8612.992     0.333
   2   2p1/2  1/2   1   3     -31.70224761        45076.832    -0.332
   2   2p3/2  3/2  -2   3     -31.27905360        25849.659     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37620247       -21235.973    -1.000
   2   3s1/2  1/2  -1   3      -3.37544709        21235.841     1.000
                                                     -0.132     0.000

   2   3p3/2 -3/2  -2  14      -1.64377051        -2969.320    -1.000
   2   3p3/2 -1/2  -2   4      -1.64351800        -1003.039    -0.319
   2   3p1/2 -1/2   1   5      -1.69142869        -5178.914     0.319
   2   3p3/2  1/2  -2   3      -1.64326812          977.082     0.347
   2   3p1/2  1/2   1   3      -1.69167885         5204.902    -0.347
   2   3p3/2  3/2  -2   3      -1.64302079         2969.282     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.185
                                      (S)             1.194
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000568

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05319536     -2023741.186    -0.991
   3   1s1/2  1/2  -1   2    -392.05317211      2023741.275     0.991
                                                      0.089    -0.000

   3   2s1/2 -1/2  -1   7     -43.00104009      -180173.361    -0.998
   3   2s1/2  1/2  -1   3     -43.00034978       180177.042     0.998
                                                      3.681    -0.000

   3   2p3/2 -3/2  -2   9     -35.60603010       -30279.704    -0.998
   3   2p3/2 -1/2  -2   3     -35.60584681       -10102.285    -0.332
   3   2p1/2 -1/2   1   5     -36.12603286       -53011.651     0.331
   3   2p3/2  1/2  -2   3     -35.60566365        10084.420     0.334
   3   2p1/2  1/2   1   3     -36.12621238        53028.885    -0.333
   3   2p3/2  3/2  -2   3     -35.60548062        30280.328     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93951817       -25407.024    -1.000
   3   3s1/2  1/2  -1   3      -3.93771380        25406.024     1.000
                                                     -1.000     0.000

   3   3p3/2 -3/2  -2  14      -2.02148423        -3603.054    -1.000
   3   3p3/2 -1/2  -2   4      -2.02088135        -1231.424    -0.307
   3   3p1/2 -1/2   1   5      -2.08181335        -6298.023     0.307
   3   3p3/2  1/2  -2   4      -2.02029019         1172.992     0.359
   3   3p1/2  1/2   1   4      -2.08240599         6356.678    -0.358
   3   3p3/2  3/2  -2   3      -2.01971009         3602.825     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.755
                                      (S)             2.770
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000550

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23899052     -2312177.912    -0.990
   4   1s1/2  1/2  -1   2    -430.23905287      2312175.994     0.990
                                                     -1.919     0.000

   4   2s1/2 -1/2  -1   7     -48.06521485      -209174.557    -0.998
   4   2s1/2  1/2  -1   3     -48.07629689       209112.978     0.998
                                                    -61.579     0.000

   4   2p3/2 -3/2  -2   9     -40.12278755       -35199.130    -0.998
   4   2p3/2 -1/2  -2   4     -40.12565759       -11599.193    -0.345
   4   2p1/2 -1/2   1   5     -40.76231268       -62022.791     0.344
   4   2p3/2  1/2  -2   3     -40.12855312        11868.861     0.321
   4   2p1/2  1/2   1   3     -40.75948105        61763.681    -0.319
   4   2p3/2  3/2  -2   3     -40.13147484        35188.730     0.998
                                                      0.157     0.000

   4   3s1/2 -1/2  -1  11      -4.47856876       -29960.228    -1.000
   4   3s1/2  1/2  -1   3      -4.50476187        29985.832     1.000
                                                     25.604    -0.000

   4   3p3/2 -3/2  -2  14      -2.37151060        -4287.688    -1.000
   4   3p3/2 -1/2  -2   4      -2.37834215        -1197.953    -0.577
   4   3p1/2 -1/2   1   5      -2.46701758        -7808.395     0.576
   4   3p3/2  1/2  -2   4      -2.38644600         2028.922     0.001
   4   3p1/2  1/2   1   4      -2.45887666         6971.649    -0.001
   4   3p3/2  3/2  -2   3      -2.39700413         4293.481     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -37.721
                                      (S)           -37.893
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002778

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40005706      -345274.713    -0.997
   5   1s1/2  1/2  -1   2    -109.39998596       345274.819     0.997
                                                      0.107    -0.000

   5   2s1/2 -1/2  -1  12      -6.75157646       -23350.741    -1.000
   5   2s1/2  1/2  -1   3      -6.75149260        23350.726     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96333664        -3547.247    -1.000
   5   2p3/2 -1/2  -2   4      -3.96330293        -1185.516    -0.330
   5   2p1/2 -1/2   1   5      -3.99562621        -6007.804     0.330
   5   2p3/2  1/2  -2   3      -3.96326929         1179.346     0.336
   5   2p1/2  1/2   1   3      -3.99565984         6013.962    -0.336
   5   2p3/2  3/2  -2   3      -3.96323573         3547.259     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.091
  *********************************************************


          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    -355.65106461     -1761360.725    -0.992
   6   1s1/2  1/2  -1   2    -355.65105152      1761360.724     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15637293      -154141.376    -0.999
   6   2s1/2  1/2  -1   3     -38.15604735       154143.084     0.999
                                                      1.708    -0.000

   6   2p3/2 -3/2  -2  10     -31.28988132       -25849.045    -0.998
   6   2p3/2 -1/2  -2   3     -31.28979444        -8620.846    -0.332
   6   2p1/2 -1/2   1   5     -31.71275852       -45068.502     0.331
   6   2p3/2  1/2  -2   3     -31.28970760         8611.956     0.333
   6   2p1/2  1/2   1   3     -31.71284375        45077.097    -0.332
   6   2p3/2  3/2  -2   3     -31.28962079        25849.336     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38455298       -21250.574    -1.000
   6   3s1/2  1/2  -1   3      -3.38359803        21250.412     1.000
                                                     -0.162     0.000

   6   3p3/2 -3/2  -2  14      -1.65136535        -2972.675    -1.000
   6   3p3/2 -1/2  -2   4      -1.65104517        -1007.761    -0.316
   6   3p1/2 -1/2   1   5      -1.69896108        -5181.020     0.315
   6   3p3/2  1/2  -2   3      -1.65072920          974.945     0.351
   6   3p1/2  1/2   1   3      -1.69927738         5213.874    -0.350
   6   3p3/2  3/2  -2   3      -1.65041730         2972.629     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.534
                                      (S)             1.546
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000682

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06175080     -2023740.538    -0.991
   7   1s1/2  1/2  -1   2    -392.06172675      2023740.651     0.991
                                                      0.113    -0.000

   7   2s1/2 -1/2  -1   7     -43.01040325      -180171.942    -0.998
   7   2s1/2  1/2  -1   3     -43.00960053       180176.237     0.998
                                                      4.295    -0.000

   7   2p3/2 -3/2  -2   9     -35.61529133       -30279.349    -0.998
   7   2p3/2 -1/2  -2   3     -35.61507839       -10103.633    -0.332
   7   2p1/2 -1/2   1   5     -36.13522925       -53009.722     0.331
   7   2p3/2  1/2  -2   3     -35.61486562        10082.880     0.334
   7   2p1/2  1/2   1   3     -36.13543778        53029.739    -0.333
   7   2p3/2  3/2  -2   3     -35.61465302        30280.076     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.94773946       -25417.578    -1.000
   7   3s1/2  1/2  -1   3      -3.94564430        25416.390     1.000
                                                     -1.188     0.000

   7   3p3/2 -3/2  -2  14      -2.02918509        -3605.646    -1.000
   7   3p3/2 -1/2  -2   4      -2.02848333        -1237.391    -0.303
   7   3p1/2 -1/2   1   5      -2.08938127        -6297.256     0.303
   7   3p3/2  1/2  -2   4      -2.02779741         1169.586     0.362
   7   3p1/2  1/2   1   4      -2.09006894         6365.327    -0.362
   7   3p3/2  3/2  -2   3      -2.02712631         3605.372     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.203
                                      (S)             3.220
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000586

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24378740     -2312178.356    -0.990
   8   1s1/2  1/2  -1   2    -430.24385838      2312176.288     0.990
                                                     -2.068     0.000

   8   2s1/2 -1/2  -1   7     -48.06974544      -209175.979    -0.998
   8   2s1/2  1/2  -1   3     -48.08167037       209109.765     0.998
                                                    -66.214     0.000

   8   2p3/2 -3/2  -2   9     -40.12736855       -35199.359    -0.998
   8   2p3/2 -1/2  -2   4     -40.13045526       -11589.288    -0.345
   8   2p1/2 -1/2   1   5     -40.76733375       -62031.966     0.344
   8   2p3/2  1/2  -2   3     -40.13357147        11879.517     0.320
   8   2p1/2  1/2   1   3     -40.76428625        61753.090    -0.319
   8   2p3/2  3/2  -2   3     -40.13671805        35188.176     0.998
                                                      0.169     0.000

   8   3s1/2 -1/2  -1  11      -4.48260879       -29963.624    -1.000
   8   3s1/2  1/2  -1   3      -4.51077425        29991.113     1.000
                                                     27.489    -0.000

   8   3p3/2 -3/2  -2  14      -2.37530624        -4288.723    -1.000
   8   3p3/2 -1/2  -2   4      -2.38253798        -1191.819    -0.591
   8   3p1/2 -1/2   1   5      -2.47236580        -7817.247     0.591
   8   3p3/2  1/2  -2   4      -2.39119166         2089.141    -0.026
   8   3p1/2  1/2   1   4      -2.46367238         6913.723     0.026
   8   3p3/2  3/2  -2   3      -2.40272302         4294.939     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -40.611
                                      (S)           -40.794
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002745


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318453093
                  INT       -0.0318453093     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004099976
                  INT       -0.0004099976     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000061231
                  INT        0.0000061231     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359360079
                  INT       -0.0359360079     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008186851
                  INT       -0.0008186851     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002168525
                  INT       -0.0002168525     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140765028
                  INT       -0.0140765028     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028376469
                  INT       -0.0028376469     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001049787
                  INT       -0.0001049787     RAT   1.0000000000
 IT   4  charge   DNS        0.0054205989
                  INT        0.0054205989     RAT   1.0000000000
 IT   4  spin     DNS        0.0010861969
                  INT        0.0010861969     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002161
                  INT        0.0000002161     RAT   1.0000000003
 IT   5  charge   DNS       -0.0323020000
                  INT       -0.0323020000     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002996603
                  INT       -0.0002996603     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000036999
                  INT       -0.0000036999     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444921947
                  INT       -0.0444921947     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016778228
                  INT       -0.0016778228     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001409606
                  INT       -0.0001409606     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305880009
                  INT       -0.0305880009     RAT   1.0000000000
 IT   7  spin     DNS       -0.0037197238
                  INT       -0.0037197238     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000712046
                  INT       -0.0000712046     RAT   1.0000000000
 IT   8  charge   DNS       -0.0106433210
                  INT       -0.0106433210     RAT   1.0000000000
 IT   8  spin     DNS        0.0035495795
                  INT        0.0035495795     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002377502
                  INT       -0.0002377502     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0041748414
 <SCF>:     TOTDOSEF    33.1927349668  TOTDOSEFX   33.1927349668

 <CHRDNS>:  TOTNOS       9.0041748414  DQ           0.0041748414
 <CHRDNS>:  TOTDOS      33.1927349668  TOTDOSX     33.1927349668


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00417484 els.
 E_F CORRECTION     -0.00012578
 NEW FERMI ENERGY    0.69963810


  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    0.1752   1.0480    0.0014  -0.0017  -0.00000  0.00000    -4.55 s      0.10
  p    1.7175   1.5370   -0.0452  -0.0063   0.00128  0.00001     0.03 ns     0.00
  d    1.7184   0.3348   -0.0158   0.0018  -0.00542 -0.00008    -0.02 cor    0.10
  f    0.3848   0.0602   -0.0099   0.0006  -0.00124  0.00002   -0.01
 sum   3.9959   2.9801   -0.0695  -0.0055  -0.00538 -0.00006    -4.54 v+c   -4.44
 E_band         1.28804428 [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    0.2126   0.5623   -0.0028  -0.0017   0.00000  0.00000    -8.27 s      1.19
  p    2.7701   0.6800   -0.1513   0.0001   0.00170 -0.00005    -0.07 ns    -0.01
  d   15.8583   2.5965   -0.4312  -0.0189   0.02274 -0.00100    -0.15 cor    1.19
  f    0.4071   0.0670   -0.0105   0.0006  -0.00118  0.00002   -0.01
 sum  19.2482   3.9058   -0.5958  -0.0198   0.02327 -0.00104    -8.50 v+c   -7.32
 E_band         2.20410181 [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    0.2083   0.6042   -0.0022  -0.0019   0.00000  0.00000    -9.56 s      2.77
  p    2.6159   0.7442   -0.1407  -0.0012   0.00185 -0.00004    -0.03 ns    -0.01
  d   18.6328   3.5869   -0.3230  -0.0440   0.03602 -0.00021     0.08 cor    2.76
  f    0.3912   0.0638   -0.0101   0.0006  -0.00115  0.00002   -0.01
 sum  21.8482   4.9991   -0.4761  -0.0465   0.03671 -0.00023    -9.52 v+c   -6.76
 E_band         2.85497959 [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    0.2090   0.6364   -0.0031   0.0023   0.00000 -0.00000    15.05 s    -37.89
  p    2.5667   0.7837   -0.1498   0.0052   0.00214 -0.00009    -0.15 ns     0.17
  d   19.2093   4.5968   -1.2657   0.2693   0.15349 -0.00311    -2.28 cor  -37.72
  f    0.3765   0.0609   -0.0088   0.0007  -0.00109  0.00002   -0.01
 sum  22.3615   6.0778   -1.4274   0.2775   0.15454 -0.00318    12.61 v+c  -25.12
 E_band         3.49554268 [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    0.2238   1.0443    0.0028  -0.0017  -0.00000  0.00000    -4.74 s      0.09
  p    1.6790   1.5420   -0.0401  -0.0060   0.00107  0.00001     0.03 ns     0.00
  d    1.9348   0.3551   -0.0409   0.0022  -0.00652 -0.00012    -0.02 cor    0.09
  f    0.3770   0.0615   -0.0135   0.0007  -0.00139  0.00001   -0.01
 sum   4.2147   3.0030   -0.0917  -0.0048  -0.00684 -0.00010    -4.74 v+c   -4.65
 E_band         1.27988198 [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    0.2352   0.5570   -0.0024  -0.0016   0.00000  0.00000    -7.76 s      1.55
  p    2.4994   0.7072   -0.1301  -0.0003   0.00153 -0.00004    -0.04 ns    -0.01
  d   13.7396   2.5926   -0.3885  -0.0231   0.01831 -0.00076    -0.10 cor    1.53
  f    0.4086   0.0679   -0.0145   0.0007  -0.00143  0.00001   -0.01
 sum  16.8828   3.9247   -0.5355  -0.0243   0.01841 -0.00079    -7.90 v+c   -6.37
 E_band         2.18254892 [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    0.2344   0.5981   -0.0018  -0.0019   0.00000  0.00000    -9.18 s      3.22
  p    2.3785   0.7681   -0.1199  -0.0014   0.00156 -0.00003    -0.01 ns    -0.02
  d   18.0685   3.5850   -0.2668  -0.0501   0.02267 -0.00009     0.13 cor    3.20
  f    0.3920   0.0648   -0.0140   0.0007  -0.00138  0.00001   -0.01
 sum  21.0734   5.0159   -0.4026  -0.0527   0.02285 -0.00011    -9.07 v+c   -5.87
 E_band         2.82963919 [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    0.2381   0.6285   -0.0026   0.0027   0.00000 -0.00000    16.97 s    -40.79
  p    2.3503   0.8038   -0.1284   0.0054   0.00181 -0.00008    -0.14 ns     0.18
  d   20.9804   4.6007   -0.5250   0.3191   0.16157 -0.00428    -2.96 cor  -40.61
  f    0.3767   0.0619   -0.0125   0.0008  -0.00131  0.00001   -0.01
 sum  23.9455   6.0949   -0.6685   0.3281   0.16208 -0.00435    13.86 v+c  -26.75
 E_band         3.47629306 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.1927   9.0000             0.1121           -0.00243
 E_band         4.90167508 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.980086870313201     
 <SCF>:   QEL    21.905832434703864     
 <SCF>:   QEL    22.999059235153947     
 <SCF>:   QEL    24.077797239362891     
 <SCF>:   QEL    13.002950467252294     
 <SCF>:   QEL    21.924726386056843     
 <SCF>:   QEL    23.015929717052803     
 <SCF>:   QEL    24.094879936853690     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98009  -0.01991  -0.00000    1  -0.00386   0.00270
       2   721  22  21.90583  -0.09417   0.00000    1  -0.00386   0.00270
       3   721  23  22.99906  -0.00094   0.00000    1  -0.00386   0.00270
       4   721  24  24.07780   0.07780   0.00000    1  -0.00386   0.00270
       5   721  13  13.00295   0.00295  -0.00000    2   0.00386  -0.00270
       6   721  22  21.92473  -0.07527   0.00000    2   0.00386  -0.00270
       7   721  23  23.01593   0.01593   0.00000    2   0.00386  -0.00270
       8   721  24  24.09488   0.09488  -0.00000    2   0.00386  -0.00270

     total energy       -3090.29859975

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751008
 *******************************************************************************

     rms-error for type  1:  V =  3.1353D-02     B =  5.9146D-04
     rms-error for type  2:  V =  8.3287D-03     B =  1.6524D-03
     rms-error for type  3:  V =  8.7228D-03     B =  3.1707D-03
     rms-error for type  4:  V =  1.8600D-02     B =  1.9976D-02
     rms-error for type  5:  V =  3.4425D-02     B =  5.7507D-04
     rms-error for type  6:  V =  6.8504D-03     B =  1.8980D-03
     rms-error for type  7:  V =  1.8245D-02     B =  3.5021D-03
     rms-error for type  8:  V =  2.4289D-02     B =  1.7067D-02
     iter.  14     average:  V =  3.4425D-02     B =  1.9976D-02

     execution time for last iteration        11.057 sec


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


 *******************************************************************************
  14 ERR 0.344E-01 0.200E-01 EF  0.69964 -0.00013 D  33.193 M   0.1121  -0.0024
     ETOT      -3090.29859975    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392178     2     2    core     -
          Al     1  13   2  s  1/2      -6.748940     2     4    core     -
          Al     1  13   2  p  1/2      -3.992661
          Al     1  13   2  p  3/2      -3.960320     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639350     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146379     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702725
          Ti     2  22   2  p  3/2     -31.279692     6    10    core     -
          Ti     2  22   3  s  1/2      -3.377749     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693327
          Ti     2  22   3  p  3/2      -1.645161     6    18    core     -

          V      3  23   1  s  1/2    -392.048532     2     2    core     -
          V      3  23   2  s  1/2     -42.999742     2     4    core     -
          V      3  23   2  p  1/2     -36.124692
          V      3  23   2  p  3/2     -35.604358     6    10    core     -
          V      3  23   3  s  1/2      -3.940029     2    12    core     -
          V      3  23   3  p  1/2      -2.083434
          V      3  23   3  p  3/2      -2.021934     6    18    core     -

          Cr     4  24   1  s  1/2    -430.225050     2     2    core     -
          Cr     4  24   2  s  1/2     -48.063904     2     4    core     -
          Cr     4  24   2  p  1/2     -40.753051
          Cr     4  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492678     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462103
          Cr     4  24   3  p  3/2      -2.385311     6    18    core     -

          Al     5  13   1  s  1/2    -109.401331     2     2    core     -
          Al     5  13   2  s  1/2      -6.755828     2     4    core     -
          Al     5  13   2  p  1/2      -3.999619
          Al     5  13   2  p  3/2      -3.967266     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648322     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156470     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712689
          Ti     6  22   2  p  3/2     -31.289663     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385660     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700587
          Ti     6  22   3  p  3/2      -1.652357     6    18    core     -

          V      7  23   1  s  1/2    -392.056982     2     2    core     -
          V      7  23   2  s  1/2     -43.008788     2     4    core     -
          V      7  23   2  p  1/2     -36.133658
          V      7  23   2  p  3/2     -35.613328     6    10    core     -
          V      7  23   3  s  1/2      -3.947963     2    12    core     -
          V      7  23   3  p  1/2      -2.090930
          V      7  23   3  p  3/2      -2.029380     6    18    core     -

          Cr     8  24   1  s  1/2    -430.230069     2     2    core     -
          Cr     8  24   2  s  1/2     -48.068863     2     4    core     -
          Cr     8  24   2  p  1/2     -40.757992
          Cr     8  24   2  p  3/2     -40.124328     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497664     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466864
          Cr     8  24   3  p  3/2      -2.390045     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39221684      -345272.751    -0.997
   1   1s1/2  1/2  -1   2    -109.39213944       345272.879     0.997
                                                      0.127    -0.000

   1   2s1/2 -1/2  -1  12      -6.74898631       -23344.310    -1.000
   1   2s1/2  1/2  -1   3      -6.74889414        23344.297     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.96037560        -3545.651    -1.000
   1   2p3/2 -1/2  -2   4      -3.96033839        -1185.308    -0.330
   1   2p1/2 -1/2   1   5      -3.99264205        -6004.790     0.330
   1   2p3/2  1/2  -2   3      -3.96030126         1178.498     0.336
   1   2p1/2  1/2   1   3      -3.99267916         6011.587    -0.336
   1   2p3/2  3/2  -2   3      -3.96026421         3545.665     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (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    -355.63935526     -1761358.610    -0.992
   2   1s1/2  1/2  -1   2    -355.63934405      1761358.582     0.992
                                                     -0.028     0.000

   2   2s1/2 -1/2  -1   8     -38.14652732      -154137.316    -0.999
   2   2s1/2  1/2  -1   3     -38.14623048       154138.877     0.999
                                                      1.562    -0.000

   2   2p3/2 -3/2  -2  10     -31.27981021       -25848.140    -0.998
   2   2p3/2 -1/2  -2   3     -31.27973133        -8620.130    -0.332
   2   2p1/2 -1/2   1   5     -31.70268669       -45067.315     0.331
   2   2p3/2  1/2  -2   3     -31.27965248         8612.058     0.333
   2   2p1/2  1/2   1   3     -31.70276405        45075.116    -0.332
   2   2p3/2  3/2  -2   3     -31.27957365        25848.407     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37818317       -21238.146    -1.000
   2   3s1/2  1/2  -1   3      -3.37731557        21237.993     1.000
                                                     -0.153     0.000

   2   3p3/2 -3/2  -2  14      -1.64559145        -2969.943    -1.000
   2   3p3/2 -1/2  -2   4      -1.64530104        -1005.265    -0.317
   2   3p1/2 -1/2   1   5      -1.69318657        -5177.930     0.317
   2   3p3/2  1/2  -2   3      -1.64501411          975.457     0.349
   2   3p1/2  1/2   1   3      -1.69347381         5207.773    -0.349
   2   3p3/2  3/2  -2   3      -1.64473054         2969.900     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.370
                                      (S)             1.380
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000650

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04854407     -2023736.988    -0.991
   3   1s1/2  1/2  -1   2    -392.04852019      2023737.089     0.991
                                                      0.100    -0.000

   3   2s1/2 -1/2  -1   7     -43.00014693      -180165.752    -0.998
   3   2s1/2  1/2  -1   3     -42.99933767       180170.085     0.998
                                                      4.334    -0.000

   3   2p3/2 -3/2  -2   9     -35.60467918       -30277.933    -0.998
   3   2p3/2 -1/2  -2   3     -35.60446467       -10103.239    -0.332
   3   2p1/2 -1/2   1   5     -36.12458688       -53007.195     0.331
   3   2p3/2  1/2  -2   3     -35.60425032        10082.333     0.334
   3   2p1/2  1/2   1   3     -36.12479693        53027.357    -0.333
   3   2p3/2  3/2  -2   3     -35.60403615        30278.668     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94108407       -25406.229    -1.000
   3   3s1/2  1/2  -1   3      -3.93897322        25405.027     1.000
                                                     -1.201     0.000

   3   3p3/2 -3/2  -2  14      -2.02297062        -3603.074    -1.000
   3   3p3/2 -1/2  -2   4      -2.02226347        -1236.819    -0.303
   3   3p1/2 -1/2   1   5      -2.08310337        -6292.555     0.303
   3   3p3/2  1/2  -2   4      -2.02157242         1168.495     0.363
   3   3p1/2  1/2   1   4      -2.08379619         6361.147    -0.363
   3   3p3/2  3/2  -2   3      -2.02089643         3602.798     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.215
                                      (S)             3.233
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000636

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22502885     -2312168.485    -0.990
   4   1s1/2  1/2  -1   2    -430.22507198      2312166.747     0.990
                                                     -1.739     0.000

   4   2s1/2 -1/2  -1   7     -48.05876959      -209155.097    -0.998
   4   2s1/2  1/2  -1   3     -48.06903863       209097.899     0.998
                                                    -57.198     0.000

   4   2p3/2 -3/2  -2   9     -40.11536440       -35195.012    -0.998
   4   2p3/2 -1/2  -2   4     -40.11802366       -11607.543    -0.344
   4   2p1/2 -1/2   1   5     -40.75438445       -62007.046     0.343
   4   2p3/2  1/2  -2   3     -40.12070480        11857.238     0.321
   4   2p1/2  1/2   1   3     -40.75176268        61767.156    -0.320
   4   2p3/2  3/2  -2   3     -40.12340838        35185.353     0.998
                                                      0.146     0.000

   4   3s1/2 -1/2  -1  11      -4.48057309       -29950.274    -1.000
   4   3s1/2  1/2  -1   3      -4.50478247        29974.528     1.000
                                                     24.254    -0.000

   4   3p3/2 -3/2  -2  14      -2.37353828        -4286.015    -1.000
   4   3p3/2 -1/2  -2   4      -2.37995045        -1205.213    -0.562
   4   3p1/2 -1/2   1   5      -2.46748258        -7797.087     0.562
   4   3p3/2  1/2  -2   4      -2.38748593         1969.497     0.028
   4   3p1/2  1/2   1   4      -2.45991208         7027.331    -0.027
   4   3p3/2  3/2  -2   3      -2.39708509         4291.497     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -34.526
                                      (S)           -34.683
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002552

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40136908      -345274.041    -0.997
   5   1s1/2  1/2  -1   2    -109.40129289       345274.157     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.75587289       -23349.338    -1.000
   5   2s1/2  1/2  -1   3      -6.75578312        23349.322     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96732036        -3546.851    -1.000
   5   2p3/2 -1/2  -2   4      -3.96728422        -1185.609    -0.330
   5   2p1/2 -1/2   1   5      -3.99960068        -6006.898     0.330
   5   2p3/2  1/2  -2   3      -3.96724815         1178.994     0.336
   5   2p1/2  1/2   1   3      -3.99963674         6013.502    -0.336
   5   2p3/2  3/2  -2   3      -3.96721217         3546.863     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.100
  *********************************************************


          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    -355.64832831     -1761357.509    -0.992
   6   1s1/2  1/2  -1   2    -355.64831540      1761357.507     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15665467      -154136.030    -0.999
   6   2s1/2  1/2  -1   3     -38.15628460       154137.982     0.999
                                                      1.952    -0.000

   6   2p3/2 -3/2  -2  10     -31.28981073       -25847.747    -0.998
   6   2p3/2 -1/2  -2   3     -31.28971218        -8621.018    -0.332
   6   2p1/2 -1/2   1   5     -31.71264119       -45065.706     0.331
   6   2p3/2  1/2  -2   3     -31.28961369         8610.935     0.333
   6   2p1/2  1/2   1   3     -31.71273783        45075.453    -0.333
   6   2p3/2  3/2  -2   3     -31.28951523        25848.080     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38620218       -21251.627    -1.000
   6   3s1/2  1/2  -1   3      -3.38511723        21251.436     1.000
                                                     -0.191     0.000

   6   3p3/2 -3/2  -2  14      -1.65289579        -2973.050    -1.000
   6   3p3/2 -1/2  -2   4      -1.65253148        -1010.249    -0.313
   6   3p1/2 -1/2   1   5      -1.70041293        -5179.261     0.313
   6   3p3/2  1/2  -2   3      -1.65217264          972.976     0.353
   6   3p1/2  1/2   1   3      -1.70077217         5216.579    -0.353
   6   3p3/2  3/2  -2   3      -1.65181902         2972.996     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.747
                                      (S)             1.760
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000771

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05699426     -2023736.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05696950      2023736.749     0.991
                                                      0.128    -0.000

   7   2s1/2 -1/2  -1   7     -43.00925686      -180164.493    -0.998
   7   2s1/2  1/2  -1   3     -43.00832010       180169.523     0.998
                                                      5.030    -0.000

   7   2p3/2 -3/2  -2   9     -35.61370027       -30277.626    -0.998
   7   2p3/2 -1/2  -2   3     -35.61345211       -10104.800    -0.331
   7   2p1/2 -1/2   1   5     -36.13353633       -53005.174     0.331
   7   2p3/2  1/2  -2   3     -35.61320418        10080.618     0.334
   7   2p1/2  1/2   1   3     -36.13377928        53028.493    -0.333
   7   2p3/2  3/2  -2   3     -35.61295648        30278.478     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94918250       -25415.941    -1.000
   7   3s1/2  1/2  -1   3      -3.94674276        25414.520     1.000
                                                     -1.421     0.000

   7   3p3/2 -3/2  -2  14      -2.03057789        -3605.476    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975820        -1243.470    -0.298
   7   3p1/2 -1/2   1   5      -2.09055084        -6290.702     0.298
   7   3p3/2  1/2  -2   4      -2.02896008         1164.546     0.367
   7   3p1/2  1/2   1   4      -2.09135105         6369.946    -0.367
   7   3p3/2  3/2  -2   3      -2.02818193         3605.147     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.717
                                      (S)             3.737
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000675

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23004267     -2312169.288    -0.990
   8   1s1/2  1/2  -1   2    -430.23009578      2312167.369     0.990
                                                     -1.919     0.000

   8   2s1/2 -1/2  -1   7     -48.06321576      -209157.437    -0.998
   8   2s1/2  1/2  -1   3     -48.07451056       209094.590     0.998
                                                    -62.847     0.000

   8   2p3/2 -3/2  -2   9     -40.11990398       -35195.423    -0.998
   8   2p3/2 -1/2  -2   4     -40.12282716       -11595.504    -0.345
   8   2p1/2 -1/2   1   5     -40.75946171       -62018.467     0.344
   8   2p3/2  1/2  -2   3     -40.12577679        11870.213     0.320
   8   2p1/2  1/2   1   3     -40.75657731        61754.533    -0.319
   8   2p3/2  3/2  -2   3     -40.12875361        35184.809     0.998
                                                      0.161     0.000

   8   3s1/2 -1/2  -1  11      -4.48435859       -29953.030    -1.000
   8   3s1/2  1/2  -1   3      -4.51096926        29979.601     1.000
                                                     26.571    -0.000

   8   3p3/2 -3/2  -2  14      -2.37710241        -4286.897    -1.000
   8   3p3/2 -1/2  -2   4      -2.38401654        -1196.316    -0.580
   8   3p1/2 -1/2   1   5      -2.47291294        -7808.541     0.579
   8   3p3/2  1/2  -2   4      -2.39223365         2040.795    -0.005
   8   3p1/2  1/2   1   4      -2.46465750         6958.068     0.005
   8   3p3/2  3/2  -2   3      -2.40298942         4292.901     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -38.025
                                      (S)           -38.195
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002577


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0319275710
                  INT       -0.0319275710     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003831157
                  INT       -0.0003831157     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047409
                  INT        0.0000047409     RAT   1.0000000000
 IT   2  charge   DNS       -0.0353699295
                  INT       -0.0353699295     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009018908
                  INT       -0.0009018908     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001966399
                  INT       -0.0001966399     RAT   1.0000000000
 IT   3  charge   DNS       -0.0137906625
                  INT       -0.0137906625     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028328730
                  INT       -0.0028328730     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000845545
                  INT       -0.0000845545     RAT   1.0000000000
 IT   4  charge   DNS        0.0054092397
                  INT        0.0054092397     RAT   1.0000000000
 IT   4  spin     DNS        0.0007687339
                  INT        0.0007687339     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000154734
                  INT        0.0000154734     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323380232
                  INT       -0.0323380232     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002854351
                  INT       -0.0002854351     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000047822
                  INT       -0.0000047822     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443408459
                  INT       -0.0443408459     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016592312
                  INT       -0.0016592312     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001264174
                  INT       -0.0001264174     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305406952
                  INT       -0.0305406952     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035714020
                  INT       -0.0035714020     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000576136
                  INT       -0.0000576136     RAT   1.0000000000
 IT   8  charge   DNS       -0.0106925638
                  INT       -0.0106925638     RAT   1.0000000000
 IT   8  spin     DNS        0.0033711150
                  INT        0.0033711150     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002142901
                  INT       -0.0002142901     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0306075527
 <SCF>:     TOTDOSEF    32.9901239185  TOTDOSEFX   32.9901239185

 <CHRDNS>:  TOTNOS       9.0306075527  DQ           0.0306075527
 <CHRDNS>:  TOTDOS      32.9901239185  TOTDOSX     32.9901239185


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.03060755 els.
 E_F CORRECTION     -0.00092778
 NEW FERMI ENERGY    0.69871032


  33 E= 0.6987 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1746   1.0494    0.0016  -0.0015  -0.00000  0.00000    -4.18 s      0.11
  p    1.6997   1.5386   -0.0384  -0.0059   0.00118  0.00001     0.03 ns     0.00
  d    1.7196   0.3347   -0.0138   0.0016  -0.00513 -0.00007    -0.02 cor    0.11
  f    0.3832   0.0602   -0.0088   0.0006  -0.00119  0.00001   -0.01
 sum   3.9771   2.9829   -0.0595  -0.0053  -0.00513 -0.00005    -4.18 v+c   -4.06
 E_band         1.28618156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   0.5618   -0.0023  -0.0016   0.00000  0.00000    -7.78 s      1.38
  p    2.7407   0.6783   -0.1374  -0.0001   0.00165 -0.00005    -0.06 ns    -0.01
  d   15.8110   2.5992   -0.4033  -0.0191   0.02376 -0.00090    -0.13 cor    1.37
  f    0.4050   0.0669   -0.0093   0.0006  -0.00113  0.00001   -0.01
 sum  19.1681   3.9062   -0.5523  -0.0202   0.02428 -0.00094    -7.98 v+c   -6.61
 E_band         2.20162661 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2071   0.6037   -0.0018  -0.0019   0.00000  0.00000    -9.20 s      3.23
  p    2.5873   0.7423   -0.1267  -0.0013   0.00176 -0.00004    -0.03 ns    -0.02
  d   18.4993   3.5883   -0.2784  -0.0454   0.03381 -0.00010     0.12 cor    3.22
  f    0.3892   0.0637   -0.0090   0.0005  -0.00111  0.00001   -0.01
 sum  21.6829   4.9979   -0.4159  -0.0480   0.03447 -0.00012    -9.12 v+c   -5.90
 E_band         2.85075177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2079   0.6358   -0.0026   0.0020   0.00000 -0.00000    13.63 s    -34.68
  p    2.5390   0.7815   -0.1348   0.0045   0.00202 -0.00008    -0.14 ns     0.16
  d   19.0347   4.5991   -1.1307   0.2483   0.14174 -0.00286    -2.10 cor  -34.53
  f    0.3746   0.0608   -0.0078   0.0007  -0.00105  0.00002   -0.01
 sum  22.1562   6.0772   -1.2758   0.2555   0.14272 -0.00292    11.38 v+c  -23.15
 E_band         3.49108558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2238   1.0446    0.0029  -0.0016  -0.00000  0.00000    -4.32 s      0.10
  p    1.6653   1.5410   -0.0342  -0.0056   0.00098  0.00001     0.03 ns     0.00
  d    1.9307   0.3545   -0.0380   0.0019  -0.00602 -0.00011    -0.02 cor    0.10
  f    0.3748   0.0615   -0.0122   0.0006  -0.00130  0.00001   -0.01
 sum   4.1946   3.0015   -0.0816  -0.0047  -0.00634 -0.00010    -4.32 v+c   -4.22
 E_band         1.27687957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2341   0.5565   -0.0018  -0.0015   0.00000  0.00000    -7.30 s      1.76
  p    2.4715   0.7057   -0.1169  -0.0005   0.00144 -0.00003    -0.03 ns    -0.01
  d   13.6957   2.5933   -0.3453  -0.0229   0.01799 -0.00067    -0.08 cor    1.75
  f    0.4060   0.0678   -0.0131   0.0006  -0.00134  0.00001   -0.01
 sum  16.8074   3.9234   -0.4772  -0.0243   0.01809 -0.00070    -7.42 v+c   -5.68
 E_band         2.17880435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2334   0.5976   -0.0013  -0.0018   0.00000  0.00000    -8.87 s      3.74
  p    2.3516   0.7666   -0.1070  -0.0016   0.00145 -0.00002    -0.01 ns    -0.02
  d   17.9887   3.5866   -0.2187  -0.0511   0.02079  0.00002     0.17 cor    3.72
  f    0.3896   0.0647   -0.0127   0.0006  -0.00130  0.00001   -0.01
 sum  20.9632   5.0155   -0.3397  -0.0539   0.02094  0.00000    -8.71 v+c   -5.00
 E_band         2.82553764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6987 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2372   0.6280   -0.0020   0.0025   0.00000 -0.00000    15.94 s    -38.20
  p    2.3242   0.8020   -0.1149   0.0049   0.00168 -0.00007    -0.13 ns     0.17
  d   20.8714   4.6040   -0.4556   0.3023   0.15356 -0.00403    -2.79 cor  -38.03
  f    0.3744   0.0618   -0.0113   0.0007  -0.00123  0.00001   -0.01
 sum  23.8071   6.0959   -0.5838   0.3105   0.15401 -0.00409    13.01 v+c  -25.02
 E_band         3.47230419 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.9901   9.0000             0.1016           -0.00220
 E_band         4.89470874 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982876841087084     
 <SCF>:   QEL    21.906232512416572     
 <SCF>:   QEL    22.997865507941345     
 <SCF>:   QEL    24.077230411409875     
 <SCF>:   QEL    13.001525451850265     
 <SCF>:   QEL    21.923367235538873     
 <SCF>:   QEL    23.015519920028087     
 <SCF>:   QEL    24.095850261847819     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98288  -0.01712  -0.00000    1  -0.00330   0.00231
       2   721  22  21.90623  -0.09377   0.00000    1  -0.00330   0.00231
       3   721  23  22.99787  -0.00213   0.00000    1  -0.00330   0.00231
       4   721  24  24.07723   0.07723   0.00000    1  -0.00330   0.00231
       5   721  13  13.00153   0.00153  -0.00000    2   0.00330  -0.00231
       6   721  22  21.92337  -0.07663  -0.00000    2   0.00330  -0.00231
       7   721  23  23.01552   0.01552   0.00000    2   0.00330  -0.00231
       8   721  24  24.09585   0.09585  -0.00000    2   0.00330  -0.00231

     total energy       -3090.29869108

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750749
 *******************************************************************************

     rms-error for type  1:  V =  2.5104D-02     B =  3.4494D-04
     rms-error for type  2:  V =  4.1997D-03     B =  1.3840D-03
     rms-error for type  3:  V =  2.4104D-02     B =  2.5525D-03
     rms-error for type  4:  V =  2.0685D-02     B =  1.7259D-02
     rms-error for type  5:  V =  2.2462D-02     B =  4.5026D-04
     rms-error for type  6:  V =  8.8823D-03     B =  1.4271D-03
     rms-error for type  7:  V =  1.2144D-02     B =  2.7008D-03
     rms-error for type  8:  V =  8.9840D-03     B =  1.4614D-02
     iter.  15     average:  V =  2.5104D-02     B =  1.7259D-02

     execution time for last iteration        11.067 sec


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


 *******************************************************************************
  15 ERR 0.251E-01 0.173E-01 EF  0.69871 -0.00093 D  32.990 M   0.1016  -0.0022
     ETOT      -3090.29869108    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392343     2     2    core     -
          Al     1  13   2  s  1/2      -6.749828     2     4    core     -
          Al     1  13   2  p  1/2      -3.993472
          Al     1  13   2  p  3/2      -3.961132     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638160     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145931     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702183
          Ti     2  22   2  p  3/2     -31.279156     6    10    core     -
          Ti     2  22   3  s  1/2      -3.377856     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693428
          Ti     2  22   3  p  3/2      -1.645263     6    18    core     -

          V      3  23   1  s  1/2    -392.046894     2     2    core     -
          V      3  23   2  s  1/2     -42.998965     2     4    core     -
          V      3  23   2  p  1/2     -36.123799
          V      3  23   2  p  3/2     -35.603473     6    10    core     -
          V      3  23   3  s  1/2      -3.940109     2    12    core     -
          V      3  23   3  p  1/2      -2.083523
          V      3  23   3  p  3/2      -2.022026     6    18    core     -

          Cr     4  24   1  s  1/2    -430.221693     2     2    core     -
          Cr     4  24   2  s  1/2     -48.062013     2     4    core     -
          Cr     4  24   2  p  1/2     -40.750955
          Cr     4  24   2  p  3/2     -40.117306     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492722     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462168
          Cr     4  24   3  p  3/2      -2.385387     6    18    core     -

          Al     5  13   1  s  1/2    -109.401204     2     2    core     -
          Al     5  13   2  s  1/2      -6.756451     2     4    core     -
          Al     5  13   2  p  1/2      -4.000163
          Al     5  13   2  p  3/2      -3.967812     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647259     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156111     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712241
          Ti     6  22   2  p  3/2     -31.289220     6    10    core     -
          Ti     6  22   3  s  1/2      -3.385819     2    12    core     -
          Ti     6  22   3  p  1/2      -1.700740
          Ti     6  22   3  p  3/2      -1.652511     6    18    core     -

          V      7  23   1  s  1/2    -392.055424     2     2    core     -
          V      7  23   2  s  1/2     -43.008033     2     4    core     -
          V      7  23   2  p  1/2     -36.132793
          V      7  23   2  p  3/2     -35.612472     6    10    core     -
          V      7  23   3  s  1/2      -3.948007     2    12    core     -
          V      7  23   3  p  1/2      -2.090983
          V      7  23   3  p  3/2      -2.029437     6    18    core     -

          Cr     8  24   1  s  1/2    -430.226882     2     2    core     -
          Cr     8  24   2  s  1/2     -48.067075     2     4    core     -
          Cr     8  24   2  p  1/2     -40.756010
          Cr     8  24   2  p  3/2     -40.122361     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497714     2    12    core     -
          Cr     8  24   3  p  1/2      -2.466932
          Cr     8  24   3  p  3/2      -2.390124     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39238185      -345272.596    -0.997
   1   1s1/2  1/2  -1   2    -109.39230375       345272.725     0.997
                                                      0.129    -0.000

   1   2s1/2 -1/2  -1  12      -6.74987449       -23343.918    -1.000
   1   2s1/2  1/2  -1   3      -6.74978151        23343.906     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.96118845        -3545.545    -1.000
   1   2p3/2 -1/2  -2   4      -3.96115089        -1185.304    -0.330
   1   2p1/2 -1/2   1   5      -3.99345305        -6004.576     0.330
   1   2p3/2  1/2  -2   3      -3.96111342         1178.431     0.336
   1   2p1/2  1/2   1   3      -3.99349051         6011.436    -0.336
   1   2p3/2  3/2  -2   3      -3.96107603         3545.559     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.117
                                      (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    -355.63816584     -1761357.836    -0.992
   2   1s1/2  1/2  -1   2    -355.63815474      1761357.807     0.992
                                                     -0.028     0.000

   2   2s1/2 -1/2  -1   8     -38.14608442      -154135.858    -0.999
   2   2s1/2  1/2  -1   3     -38.14577808       154137.472     0.999
                                                      1.614    -0.000

   2   2p3/2 -3/2  -2  10     -31.27927774       -25847.800    -0.998
   2   2p3/2 -1/2  -2   3     -31.27919637        -8620.146    -0.332
   2   2p1/2 -1/2   1   5     -31.70214314       -45066.611     0.331
   2   2p3/2  1/2  -2   3     -31.27911504         8611.820     0.333
   2   2p1/2  1/2   1   3     -31.70222293        45074.657    -0.332
   2   2p3/2  3/2  -2   3     -31.27903374        25848.076     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37830349       -21237.684    -1.000
   2   3s1/2  1/2  -1   3      -3.37740787        21237.525     1.000
                                                     -0.159     0.000

   2   3p3/2 -3/2  -2  14      -1.64570742        -2969.878    -1.000
   2   3p3/2 -1/2  -2   4      -1.64540752        -1005.749    -0.317
   2   3p1/2 -1/2   1   5      -1.69328308        -5177.302     0.317
   2   3p3/2  1/2  -2   3      -1.64511133          974.980     0.349
   2   3p1/2  1/2   1   3      -1.69357960         5208.109    -0.349
   2   3p3/2  3/2  -2   3      -1.64481873         2969.833     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.417
                                      (S)             1.428
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000671

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04690620     -2023736.074    -0.991
   3   1s1/2  1/2  -1   2    -392.04688234      2023736.177     0.991
                                                      0.104    -0.000

   3   2s1/2 -1/2  -1   7     -42.99938583      -180163.777    -0.998
   3   2s1/2  1/2  -1   3     -42.99854448       180168.288     0.998
                                                      4.511    -0.000

   3   2p3/2 -3/2  -2   9     -35.60380673       -30277.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.60358380       -10103.508    -0.332
   3   2p1/2 -1/2   1   5     -36.12368958       -53006.059     0.331
   3   2p3/2  1/2  -2   3     -35.60336106        10081.782     0.334
   3   2p1/2  1/2   1   3     -36.12390786        53027.010    -0.333
   3   2p3/2  3/2  -2   3     -35.60313850        30278.256     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94120538       -25404.994    -1.000
   3   3s1/2  1/2  -1   3      -3.93901183        25403.737     1.000
                                                     -1.258     0.000

   3   3p3/2 -3/2  -2  14      -2.02310370        -3602.853    -1.000
   3   3p3/2 -1/2  -2   4      -2.02236833        -1238.211    -0.302
   3   3p1/2 -1/2   1   5      -2.08317969        -6290.678     0.301
   3   3p3/2  1/2  -2   4      -2.02165036         1167.219     0.364
   3   3p1/2  1/2   1   4      -2.08389951         6361.951    -0.364
   3   3p3/2  3/2  -2   3      -2.02094862         3602.564     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.339
                                      (S)             3.357
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000659

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22167407     -2312166.604    -0.990
   4   1s1/2  1/2  -1   2    -430.22171263      2312164.917     0.990
                                                     -1.687     0.000

   4   2s1/2 -1/2  -1   7     -48.05700365      -209150.660    -0.998
   4   2s1/2  1/2  -1   3     -48.06702240       209094.822     0.998
                                                    -55.838     0.000

   4   2p3/2 -3/2  -2   9     -40.11338347       -35194.097    -0.998
   4   2p3/2 -1/2  -2   4     -40.11597796       -11610.229    -0.343
   4   2p1/2 -1/2   1   5     -40.75225558       -62002.819     0.342
   4   2p3/2  1/2  -2   3     -40.11859327        11853.792     0.322
   4   2p1/2  1/2   1   3     -40.74969822        61768.828    -0.321
   4   2p3/2  3/2  -2   3     -40.12122993        35184.668     0.998
                                                      0.143     0.000

   4   3s1/2 -1/2  -1  11      -4.48092000       -29947.269    -1.000
   4   3s1/2  1/2  -1   3      -4.50452341        29971.070     1.000
                                                     23.800    -0.000

   4   3p3/2 -3/2  -2  14      -2.37391087        -4285.474    -1.000
   4   3p3/2 -1/2  -2   4      -2.38019225        -1207.674    -0.557
   4   3p1/2 -1/2   1   5      -2.46738096        -7793.326     0.557
   4   3p3/2  1/2  -2   4      -2.38755213         1951.734     0.036
   4   3p1/2  1/2   1   4      -2.45998673         7043.897    -0.036
   4   3p3/2  3/2  -2   3      -2.39686400         4290.854     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -33.572
                                      (S)           -33.724
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002486

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40124270      -345273.877    -0.997
   5   1s1/2  1/2  -1   2    -109.40116587       345273.995     0.997
                                                      0.118    -0.000

   5   2s1/2 -1/2  -1  12      -6.75649594       -23348.888    -1.000
   5   2s1/2  1/2  -1   3      -6.75640543        23348.872     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96786674        -3546.731    -1.000
   5   2p3/2 -1/2  -2   4      -3.96783028        -1185.598    -0.330
   5   2p1/2 -1/2   1   5      -4.00014513        -6006.665     0.330
   5   2p3/2  1/2  -2   3      -3.96779390         1178.926     0.336
   5   2p1/2  1/2   1   3      -4.00018150         6013.325    -0.336
   5   2p3/2  3/2  -2   3      -3.96775760         3546.744     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (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    -355.64726529     -1761356.793    -0.992
   6   1s1/2  1/2  -1   2    -355.64725251      1761356.792     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15630138      -154134.651    -0.999
   6   2s1/2  1/2  -1   3     -38.15592105       154136.661     0.999
                                                      2.010    -0.000

   6   2p3/2 -3/2  -2  10     -31.28937184       -25847.424    -0.998
   6   2p3/2 -1/2  -2   3     -31.28927061        -8621.050    -0.332
   6   2p1/2 -1/2   1   5     -31.71219113       -45065.022     0.331
   6   2p3/2  1/2  -2   3     -31.28916942         8610.692     0.333
   6   2p1/2  1/2   1   3     -31.71229041        45075.033    -0.333
   6   2p3/2  3/2  -2   3     -31.28906829        25847.767     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38637642       -21251.211    -1.000
   6   3s1/2  1/2  -1   3      -3.38526129        21251.013     1.000
                                                     -0.198     0.000

   6   3p3/2 -3/2  -2  14      -1.65306440        -2972.995    -1.000
   6   3p3/2 -1/2  -2   4      -1.65268982        -1010.782    -0.313
   6   3p1/2 -1/2   1   5      -1.70056092        -5178.605     0.312
   6   3p3/2  1/2  -2   3      -1.65232102          972.474     0.353
   6   3p1/2  1/2   1   3      -1.70093014         5216.960    -0.353
   6   3p3/2  3/2  -2   3      -1.65195773         2972.939     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.797
                                      (S)             1.810
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000793

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05543664     -2023735.790    -0.991
   7   1s1/2  1/2  -1   2    -392.05541191      2023735.922     0.991
                                                      0.132    -0.000

   7   2s1/2 -1/2  -1   7     -43.00851881      -180162.646    -0.998
   7   2s1/2  1/2  -1   3     -43.00754695       180167.870     0.998
                                                      5.224    -0.000

   7   2p3/2 -3/2  -2   9     -35.61285748       -30277.213    -0.998
   7   2p3/2 -1/2  -2   3     -35.61260012       -10105.118    -0.331
   7   2p1/2 -1/2   1   5     -36.13266769       -53004.052     0.330
   7   2p3/2  1/2  -2   3     -35.61234301        10080.040     0.334
   7   2p1/2  1/2   1   3     -36.13291964        53028.233    -0.333
   7   2p3/2  3/2  -2   3     -35.61208615        30278.098     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94927203       -25414.764    -1.000
   7   3s1/2  1/2  -1   3      -3.94674204        25413.279     1.000
                                                     -1.485     0.000

   7   3p3/2 -3/2  -2  14      -2.03067896        -3605.264    -1.000
   7   3p3/2 -1/2  -2   4      -2.02982827        -1245.020    -0.297
   7   3p1/2 -1/2   1   5      -2.09059074        -6288.685     0.296
   7   3p3/2  1/2  -2   4      -2.02900081         1163.185     0.368
   7   3p1/2  1/2   1   4      -2.09142039         6370.854    -0.368
   7   3p3/2  3/2  -2   3      -2.02819477         3604.921     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.851
                                      (S)             3.872
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000699

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22685796     -2312167.502    -0.990
   8   1s1/2  1/2  -1   2    -430.22690685      2312165.626     0.990
                                                     -1.877     0.000

   8   2s1/2 -1/2  -1   7     -48.06152589      -209153.336    -0.998
   8   2s1/2  1/2  -1   3     -48.07262545       209091.543     0.998
                                                    -61.792     0.000

   8   2p3/2 -3/2  -2   9     -40.11801361       -35194.571    -0.998
   8   2p3/2 -1/2  -2   4     -40.12088626       -11597.548    -0.345
   8   2p1/2 -1/2   1   5     -40.75745291       -62014.934     0.344
   8   2p3/2  1/2  -2   3     -40.12378446        11867.465     0.321
   8   2p1/2  1/2   1   3     -40.75461885        61755.611    -0.319
   8   2p3/2  3/2  -2   3     -40.12670889        35184.135     0.998
                                                      0.158     0.000

   8   3s1/2 -1/2  -1  11      -4.48464701       -29950.143    -1.000
   8   3s1/2  1/2  -1   3      -4.51078129        29976.392     1.000
                                                     26.249    -0.000

   8   3p3/2 -3/2  -2  14      -2.37741531        -4286.378    -1.000
   8   3p3/2 -1/2  -2   4      -2.38423065        -1197.849    -0.576
   8   3p1/2 -1/2   1   5      -2.47284638        -7805.799     0.576
   8   3p3/2  1/2  -2   4      -2.39231283         2026.233     0.002
   8   3p1/2  1/2   1   4      -2.46472635         6971.494    -0.002
   8   3p3/2  3/2  -2   3      -2.40283462         4292.309     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -37.254
                                      (S)           -37.420
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002528


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318309869
                  INT       -0.0318309869     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003667246
                  INT       -0.0003667246     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051035
                  INT        0.0000051035     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359830297
                  INT       -0.0359830297     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008411156
                  INT       -0.0008411156     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001936241
                  INT       -0.0001936241     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140903286
                  INT       -0.0140903286     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027627646
                  INT       -0.0027627646     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000857408
                  INT       -0.0000857408     RAT   1.0000000000
 IT   4  charge   DNS        0.0056106911
                  INT        0.0056106911     RAT   1.0000000000
 IT   4  spin     DNS        0.0009191561
                  INT        0.0009191561     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000045856
                  INT        0.0000045856     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322785529
                  INT       -0.0322785529     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002718656
                  INT       -0.0002718656     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000038403
                  INT       -0.0000038403     RAT   1.0000000000
 IT   6  charge   DNS       -0.0445282098
                  INT       -0.0445282098     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015746600
                  INT       -0.0015746600     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001242705
                  INT       -0.0001242705     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305849936
                  INT       -0.0305849936     RAT   1.0000000000
 IT   7  spin     DNS       -0.0034675614
                  INT       -0.0034675614     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000566564
                  INT       -0.0000566564     RAT   1.0000000000
 IT   8  charge   DNS       -0.0104814953
                  INT       -0.0104814953     RAT   1.0000000000
 IT   8  spin     DNS        0.0034769509
                  INT        0.0034769509     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002173977
                  INT       -0.0002173977     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0033488894
 <SCF>:     TOTDOSEF    33.2476736658  TOTDOSEFX   33.2476736658

 <CHRDNS>:  TOTNOS       9.0033488894  DQ           0.0033488894
 <CHRDNS>:  TOTDOS      33.2476736658  TOTDOSX     33.2476736658


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00334889 els.
 E_F CORRECTION     -0.00010073
 NEW FERMI ENERGY    0.69860959


  33 E= 0.6986 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1757   1.0495    0.0015  -0.0015  -0.00000  0.00000    -4.07 s      0.12
  p    1.7253   1.5386   -0.0375  -0.0058   0.00117  0.00001     0.03 ns     0.00
  d    1.7193   0.3346   -0.0139   0.0015  -0.00496 -0.00007    -0.02 cor    0.12
  f    0.3849   0.0602   -0.0087   0.0006  -0.00115  0.00001   -0.01
 sum   4.0052   2.9829   -0.0586  -0.0052  -0.00494 -0.00005    -4.06 v+c   -3.95
 E_band         1.28594770 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2139   0.5617   -0.0023  -0.0015   0.00000  0.00000    -7.62 s      1.43
  p    2.7778   0.6781   -0.1329  -0.0002   0.00157 -0.00005    -0.06 ns    -0.01
  d   15.8976   2.5986   -0.3927  -0.0190   0.02182 -0.00087    -0.13 cor    1.42
  f    0.4070   0.0669   -0.0092   0.0005  -0.00109  0.00001   -0.01
 sum  19.2962   3.9053   -0.5370  -0.0202   0.02230 -0.00091    -7.82 v+c   -6.40
 E_band         2.20078157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2094   0.6037   -0.0017  -0.0018   0.00000  0.00000    -9.09 s      3.36
  p    2.6258   0.7421   -0.1230  -0.0014   0.00170 -0.00004    -0.02 ns    -0.02
  d   18.6717   3.5886   -0.2729  -0.0457   0.03192 -0.00007     0.13 cor    3.34
  f    0.3911   0.0637   -0.0089   0.0005  -0.00107  0.00001   -0.01
 sum  21.8980   4.9981   -0.4065  -0.0483   0.03255 -0.00009    -8.99 v+c   -5.65
 E_band         2.85039972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2102   0.6358   -0.0025   0.0020   0.00000 -0.00000    13.22 s    -33.72
  p    2.5781   0.7814   -0.1311   0.0043   0.00196 -0.00008    -0.14 ns     0.15
  d   19.2211   4.6001   -1.1233   0.2418   0.13937 -0.00278    -2.05 cor  -33.57
  f    0.3763   0.0608   -0.0077   0.0006  -0.00101  0.00002   -0.01
 sum  22.3857   6.0780   -1.2646   0.2488   0.14032 -0.00285    11.03 v+c  -22.55
 E_band         3.49105262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   1.0445    0.0027  -0.0015  -0.00000  0.00000    -4.19 s      0.10
  p    1.6894   1.5405   -0.0333  -0.0055   0.00096  0.00001     0.03 ns     0.00
  d    1.9330   0.3543   -0.0368   0.0018  -0.00583 -0.00011    -0.02 cor    0.10
  f    0.3771   0.0615   -0.0120   0.0006  -0.00125  0.00001   -0.01
 sum   4.2241   3.0008   -0.0795  -0.0046  -0.00612 -0.00010    -4.19 v+c   -4.09
 E_band         1.27644698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.5565   -0.0018  -0.0015   0.00000  0.00000    -7.16 s      1.81
  p    2.5055   0.7056   -0.1133  -0.0006   0.00139 -0.00003    -0.03 ns    -0.01
  d   13.7654   2.5936   -0.3382  -0.0227   0.01682 -0.00064    -0.07 cor    1.80
  f    0.4087   0.0678   -0.0129   0.0006  -0.00130  0.00001   -0.01
 sum  16.9159   3.9235   -0.4661  -0.0242   0.01692 -0.00067    -7.27 v+c   -5.48
 E_band         2.17852355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5976   -0.0013  -0.0018   0.00000  0.00000    -8.76 s      3.87
  p    2.3860   0.7664   -0.1039  -0.0016   0.00141 -0.00002    -0.01 ns    -0.02
  d   18.0938   3.5862   -0.2205  -0.0513   0.01960  0.00005     0.18 cor    3.85
  f    0.3922   0.0647   -0.0124   0.0006  -0.00125  0.00001   -0.01
 sum  21.1074   5.0150   -0.3381  -0.0541   0.01975  0.00003    -8.60 v+c   -4.75
 E_band         2.82475923 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6986 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2392   0.6280   -0.0020   0.0025   0.00000 -0.00000    15.64 s    -37.42
  p    2.3591   0.8018   -0.1119   0.0048   0.00164 -0.00007    -0.13 ns     0.17
  d   20.9870   4.6048   -0.4672   0.2971   0.15073 -0.00395    -2.74 cor  -37.25
  f    0.3768   0.0618   -0.0111   0.0007  -0.00119  0.00001   -0.01
 sum  23.9621   6.0964   -0.5922   0.3050   0.15119 -0.00401    12.76 v+c  -24.49
 E_band         3.47209898 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2477   9.0000             0.0985           -0.00213
 E_band         4.89396580 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982908317094989     
 <SCF>:   QEL    21.905329994663401     
 <SCF>:   QEL    22.998068931624296     
 <SCF>:   QEL    24.078047189161904     
 <SCF>:   QEL    13.000820503705066     
 <SCF>:   QEL    21.923457880253565     
 <SCF>:   QEL    23.014991193471502     
 <SCF>:   QEL    24.096394972589749     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98291  -0.01709   0.00000    1  -0.00320   0.00224
       2   721  22  21.90533  -0.09467  -0.00000    1  -0.00320   0.00224
       3   721  23  22.99807  -0.00193   0.00000    1  -0.00320   0.00224
       4   721  24  24.07805   0.07805  -0.00000    1  -0.00320   0.00224
       5   721  13  13.00082   0.00082   0.00000    2   0.00320  -0.00224
       6   721  22  21.92346  -0.07654   0.00000    2   0.00320  -0.00224
       7   721  23  23.01499   0.01499   0.00000    2   0.00320  -0.00224
       8   721  24  24.09639   0.09639   0.00000    2   0.00320  -0.00224

     total energy       -3090.29867394

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750725
 *******************************************************************************

     rms-error for type  1:  V =  2.3001D-02     B =  3.0375D-04
     rms-error for type  2:  V =  9.3652D-03     B =  1.2882D-03
     rms-error for type  3:  V =  2.1194D-02     B =  2.3657D-03
     rms-error for type  4:  V =  1.1455D-02     B =  1.6520D-02
     rms-error for type  5:  V =  1.5356D-02     B =  4.4104D-04
     rms-error for type  6:  V =  5.9853D-03     B =  1.2903D-03
     rms-error for type  7:  V =  1.5915D-02     B =  2.4656D-03
     rms-error for type  8:  V =  1.2980D-02     B =  1.3953D-02
     iter.  16     average:  V =  2.3001D-02     B =  1.6520D-02

     execution time for last iteration        11.065 sec


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


 *******************************************************************************
  16 ERR 0.230E-01 0.165E-01 EF  0.69861 -0.00010 D  33.248 M   0.0985  -0.0021
     ETOT      -3090.29867394    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392656     2     2    core     -
          Al     1  13   2  s  1/2      -6.750566     2     4    core     -
          Al     1  13   2  p  1/2      -3.994162
          Al     1  13   2  p  3/2      -3.961823     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637965     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146144     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702345
          Ti     2  22   2  p  3/2     -31.279320     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378241     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693793
          Ti     2  22   3  p  3/2      -1.645628     6    18    core     -

          V      3  23   1  s  1/2    -392.046478     2     2    core     -
          V      3  23   2  s  1/2     -42.998997     2     4    core     -
          V      3  23   2  p  1/2     -36.123772
          V      3  23   2  p  3/2     -35.603450     6    10    core     -
          V      3  23   3  s  1/2      -3.940421     2    12    core     -
          V      3  23   3  p  1/2      -2.083822
          V      3  23   3  p  3/2      -2.022326     6    18    core     -

          Cr     4  24   1  s  1/2    -430.220284     2     2    core     -
          Cr     4  24   2  s  1/2     -48.061404     2     4    core     -
          Cr     4  24   2  p  1/2     -40.750238
          Cr     4  24   2  p  3/2     -40.116597     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492999     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462437
          Cr     4  24   3  p  3/2      -2.385659     6    18    core     -

          Al     5  13   1  s  1/2    -109.401773     2     2    core     -
          Al     5  13   2  s  1/2      -6.757394     2     4    core     -
          Al     5  13   2  p  1/2      -4.001061
          Al     5  13   2  p  3/2      -3.968710     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647152     2     2    core     -
          Ti     6  22   2  s  1/2     -38.156387     2     4    core     -
          Ti     6  22   2  p  1/2     -31.712469
          Ti     6  22   2  p  3/2     -31.289451     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386225     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701123
          Ti     6  22   3  p  3/2      -1.652892     6    18    core     -

          V      7  23   1  s  1/2    -392.055141     2     2    core     -
          V      7  23   2  s  1/2     -43.008162     2     4    core     -
          V      7  23   2  p  1/2     -36.132869
          V      7  23   2  p  3/2     -35.612551     6    10    core     -
          V      7  23   3  s  1/2      -3.948350     2    12    core     -
          V      7  23   3  p  1/2      -2.091310
          V      7  23   3  p  3/2      -2.029763     6    18    core     -

          Cr     8  24   1  s  1/2    -430.225581     2     2    core     -
          Cr     8  24   2  s  1/2     -48.066539     2     4    core     -
          Cr     8  24   2  p  1/2     -40.755369
          Cr     8  24   2  p  3/2     -40.121728     6    10    core     -
          Cr     8  24   3  s  1/2      -4.497992     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467200
          Cr     8  24   3  p  3/2      -2.390394     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39269505      -345272.544    -0.997
   1   1s1/2  1/2  -1   2    -109.39261678       345272.674     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.75061308       -23343.734    -1.000
   1   2s1/2  1/2  -1   3      -6.75051990        23343.722     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96187900        -3545.493    -1.000
   1   2p3/2 -1/2  -2   4      -3.96184134        -1185.296    -0.330
   1   2p1/2 -1/2   1   5      -3.99414281        -6004.477     0.330
   1   2p3/2  1/2  -2   3      -3.96180378         1178.405     0.336
   1   2p1/2  1/2   1   3      -3.99418037         6011.354    -0.336
   1   2p3/2  3/2  -2   3      -3.96176629         3545.506     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (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    -355.63797096     -1761357.416    -0.992
   2   1s1/2  1/2  -1   2    -355.63795992      1761357.389     0.992
                                                     -0.027     0.000

   2   2s1/2 -1/2  -1   8     -38.14630018      -154135.133    -0.999
   2   2s1/2  1/2  -1   3     -38.14598735       154136.784     0.999
                                                      1.650    -0.000

   2   2p3/2 -3/2  -2  10     -31.27944502       -25847.623    -0.998
   2   2p3/2 -1/2  -2   3     -31.27936195        -8620.175    -0.332
   2   2p1/2 -1/2   1   5     -31.70230383       -45066.224     0.331
   2   2p3/2  1/2  -2   3     -31.27927892         8611.675     0.333
   2   2p1/2  1/2   1   3     -31.70238529        45074.439    -0.332
   2   2p3/2  3/2  -2   3     -31.27919591        25847.905     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37869875       -21237.904    -1.000
   2   3s1/2  1/2  -1   3      -3.37778384        21237.742     1.000
                                                     -0.162     0.000

   2   3p3/2 -3/2  -2  14      -1.64608150        -2969.952    -1.000
   2   3p3/2 -1/2  -2   4      -1.64577506        -1006.123    -0.316
   2   3p1/2 -1/2   1   5      -1.69364578        -5177.074     0.316
   2   3p3/2  1/2  -2   3      -1.64547249          974.690     0.350
   2   3p1/2  1/2   1   3      -1.69394868         5208.545    -0.350
   2   3p3/2  3/2  -2   3      -1.64517366         2969.906     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.449
                                      (S)             1.461
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000687

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04648979     -2023735.603    -0.991
   3   1s1/2  1/2  -1   2    -392.04646597      2023735.710     0.991
                                                      0.107    -0.000

   3   2s1/2 -1/2  -1   7     -42.99942993      -180162.840    -0.998
   3   2s1/2  1/2  -1   3     -42.99856478       180167.483     0.998
                                                      4.643    -0.000

   3   2p3/2 -3/2  -2   9     -35.60379339       -30277.273    -0.998
   3   2p3/2 -1/2  -2   3     -35.60356423       -10103.744    -0.332
   3   2p1/2 -1/2   1   5     -36.12365985       -53005.403     0.331
   3   2p3/2  1/2  -2   3     -35.60333525        10081.411     0.334
   3   2p1/2  1/2   1   3     -36.12388422        53026.939    -0.333
   3   2p3/2  3/2  -2   3     -35.60310648        30278.060     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94154861       -25404.960    -1.000
   3   3s1/2  1/2  -1   3      -3.93929348        25403.660     1.000
                                                     -1.300     0.000

   3   3p3/2 -3/2  -2  14      -2.02343317        -3602.875    -1.000
   3   3p3/2 -1/2  -2   4      -2.02267675        -1239.313    -0.301
   3   3p1/2 -1/2   1   5      -2.08347020        -6289.601     0.300
   3   3p3/2  1/2  -2   4      -2.02193874         1166.334     0.365
   3   3p1/2  1/2   1   4      -2.08421013         6362.870    -0.364
   3   3p3/2  3/2  -2   3      -2.02121785         3602.576     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.431
                                      (S)             3.450
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000676

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22026618     -2312165.541    -0.990
   4   1s1/2  1/2  -1   2    -430.22030143      2312163.897     0.990
                                                     -1.644     0.000

   4   2s1/2 -1/2  -1   7     -48.05650179      -209148.146    -0.998
   4   2s1/2  1/2  -1   3     -48.06630683       209093.474     0.998
                                                    -54.672     0.000

   4   2p3/2 -3/2  -2   9     -40.11275823       -35193.577    -0.998
   4   2p3/2 -1/2  -2   4     -40.11529747       -11612.609    -0.343
   4   2p1/2 -1/2   1   5     -40.75150936       -61999.666     0.342
   4   2p3/2  1/2  -2   3     -40.11785665        11850.943     0.322
   4   2p1/2  1/2   1   3     -40.74900693        61770.703    -0.321
   4   2p3/2  3/2  -2   3     -40.12043626        35184.345     0.998
                                                      0.140     0.000

   4   3s1/2 -1/2  -1  11      -4.48145344       -29946.447    -1.000
   4   3s1/2  1/2  -1   3      -4.50454402        29969.835     1.000
                                                     23.387    -0.000

   4   3p3/2 -3/2  -2  14      -2.37443369        -4285.366    -1.000
   4   3p3/2 -1/2  -2   4      -2.38060359        -1209.957    -0.553
   4   3p1/2 -1/2   1   5      -2.46751042        -7790.659     0.553
   4   3p3/2  1/2  -2   4      -2.38781435         1936.967     0.043
   4   3p1/2  1/2   1   4      -2.46026591         7058.374    -0.043
   4   3p3/2  3/2  -2   3      -2.39688524         4290.652     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -32.780
                                      (S)           -32.929
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002429

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40181170      -345273.859    -0.997
   5   1s1/2  1/2  -1   2    -109.40173479       345273.978     0.997
                                                      0.119    -0.000

   5   2s1/2 -1/2  -1  12      -6.75743957       -23348.774    -1.000
   5   2s1/2  1/2  -1   3      -6.75734895        23348.759     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96876495        -3546.696    -1.000
   5   2p3/2 -1/2  -2   4      -3.96872843        -1185.592    -0.330
   5   2p1/2 -1/2   1   5      -4.00104281        -6006.598     0.330
   5   2p3/2  1/2  -2   3      -3.96869199         1178.908     0.336
   5   2p1/2  1/2   1   3      -4.00107923         6013.269    -0.336
   5   2p3/2  3/2  -2   3      -3.96865564         3546.709     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.103
  *********************************************************


          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    -355.64715848     -1761356.410    -0.992
   6   1s1/2  1/2  -1   2    -355.64714580      1761356.409     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15658059      -154133.990    -0.999
   6   2s1/2  1/2  -1   3     -38.15619374       154136.036     0.999
                                                      2.046    -0.000

   6   2p3/2 -3/2  -2  10     -31.28960544       -25847.260    -0.998
   6   2p3/2 -1/2  -2   3     -31.28950250        -8621.084    -0.332
   6   2p1/2 -1/2   1   5     -31.71241836       -45064.658     0.331
   6   2p3/2  1/2  -2   3     -31.28939961         8610.551     0.333
   6   2p1/2  1/2   1   3     -31.71251931        45074.838    -0.333
   6   2p3/2  3/2  -2   3     -31.28929676        25847.609     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38679187       -21251.532    -1.000
   6   3s1/2  1/2  -1   3      -3.38565739        21251.329     1.000
                                                     -0.203     0.000

   6   3p3/2 -3/2  -2  14      -1.65345541        -2973.091    -1.000
   6   3p3/2 -1/2  -2   4      -1.65307423        -1011.168    -0.312
   6   3p1/2 -1/2   1   5      -1.70094091        -5178.409     0.312
   6   3p3/2  1/2  -2   3      -1.65269903          972.195     0.354
   6   3p1/2  1/2   1   3      -1.70131653         5217.430    -0.354
   6   3p3/2  3/2  -2   3      -1.65232953         2973.034     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.829
                                      (S)             1.843
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000808

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05515358     -2023735.368    -0.991
   7   1s1/2  1/2  -1   2    -392.05512894      2023735.503     0.991
                                                      0.135    -0.000

   7   2s1/2 -1/2  -1   7     -43.00866091      -180161.807    -0.998
   7   2s1/2  1/2  -1   3     -43.00766378       180167.171     0.998
                                                      5.365    -0.000

   7   2p3/2 -3/2  -2   9     -35.61294660       -30277.014    -0.998
   7   2p3/2 -1/2  -2   3     -35.61268262       -10105.379    -0.331
   7   2p1/2 -1/2   1   5     -36.13274005       -53003.413     0.330
   7   2p3/2  1/2  -2   3     -35.61241890        10079.657     0.334
   7   2p1/2  1/2   1   3     -36.13299846        53028.215    -0.333
   7   2p3/2  3/2  -2   3     -35.61215544        30277.922     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94964749       -25414.888    -1.000
   7   3s1/2  1/2  -1   3      -3.94705228        25413.356     1.000
                                                     -1.531     0.000

   7   3p3/2 -3/2  -2  14      -2.03103658        -3605.320    -1.000
   7   3p3/2 -1/2  -2   4      -2.03016345        -1246.213    -0.296
   7   3p1/2 -1/2   1   5      -2.09090784        -6287.584     0.295
   7   3p3/2  1/2  -2   4      -2.02931478         1162.275     0.369
   7   3p1/2  1/2   1   4      -2.09175876         6371.867    -0.369
   7   3p3/2  3/2  -2   3      -2.02848863         3604.966     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.948
                                      (S)             3.969
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000716

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22555846     -2312166.492    -0.990
   8   1s1/2  1/2  -1   2    -430.22560431      2312164.650     0.990
                                                     -1.841     0.000

   8   2s1/2 -1/2  -1   7     -48.06107361      -209151.058    -0.998
   8   2s1/2  1/2  -1   3     -48.07200472       209090.179     0.998
                                                    -60.878     0.000

   8   2p3/2 -3/2  -2   9     -40.11744770       -35194.094    -0.998
   8   2p3/2 -1/2  -2   4     -40.12027681       -11599.397    -0.344
   8   2p1/2 -1/2   1   5     -40.75679007       -62012.336     0.343
   8   2p3/2  1/2  -2   3     -40.12313070        11865.185     0.321
   8   2p1/2  1/2   1   3     -40.75399938        61756.984    -0.320
   8   2p3/2  3/2  -2   3     -40.12601002        35183.813     0.998
                                                      0.156     0.000

   8   3s1/2 -1/2  -1  11      -4.48512852       -29949.438    -1.000
   8   3s1/2  1/2  -1   3      -4.51085663        29975.381     1.000
                                                     25.943    -0.000

   8   3p3/2 -3/2  -2  14      -2.37788404        -4286.294    -1.000
   8   3p3/2 -1/2  -2   4      -2.38461483        -1199.317    -0.573
   8   3p1/2 -1/2   1   5      -2.47299927        -7804.035     0.573
   8   3p3/2  1/2  -2   4      -2.39258175         2014.027     0.007
   8   3p1/2  1/2   1   4      -2.46499495         6983.472    -0.007
   8   3p3/2  3/2  -2   3      -2.40290548         4292.155     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -36.613
                                      (S)           -36.776
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002487


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318345156
                  INT       -0.0318345156     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003595819
                  INT       -0.0003595819     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048693
                  INT        0.0000048693     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358793481
                  INT       -0.0358793481     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008493259
                  INT       -0.0008493259     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001891463
                  INT       -0.0001891463     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140305933
                  INT       -0.0140305933     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027494903
                  INT       -0.0027494903     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000817196
                  INT       -0.0000817196     RAT   1.0000000000
 IT   4  charge   DNS        0.0056312030
                  INT        0.0056312030     RAT   1.0000000000
 IT   4  spin     DNS        0.0008597317
                  INT        0.0008597317     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000066421
                  INT        0.0000066421     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322795607
                  INT       -0.0322795607     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002673344
                  INT       -0.0002673344     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000039671
                  INT       -0.0000039671     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444841114
                  INT       -0.0444841114     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015620054
                  INT       -0.0015620054     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001209455
                  INT       -0.0001209455     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305589735
                  INT       -0.0305589735     RAT   1.0000000000
 IT   7  spin     DNS       -0.0034220664
                  INT       -0.0034220664     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000538858
                  INT       -0.0000538858     RAT   1.0000000000
 IT   8  charge   DNS       -0.0104919462
                  INT       -0.0104919462     RAT   1.0000000000
 IT   8  spin     DNS        0.0034447699
                  INT        0.0034447699     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002132339
                  INT       -0.0002132339     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0070784635
 <SCF>:     TOTDOSEF    33.2244161862  TOTDOSEFX   33.2244161862

 <CHRDNS>:  TOTNOS       9.0070784635  DQ           0.0070784635
 <CHRDNS>:  TOTDOS      33.2244161862  TOTDOSX     33.2244161862


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00707846 els.
 E_F CORRECTION     -0.00021305
 NEW FERMI ENERGY    0.69839654


  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    0.1757   1.0496    0.0015  -0.0015  -0.00000  0.00000    -3.98 s      0.12
  p    1.7239   1.5384   -0.0361  -0.0057   0.00115  0.00001     0.03 ns     0.00
  d    1.7190   0.3344   -0.0135   0.0015  -0.00488 -0.00007    -0.02 cor    0.12
  f    0.3846   0.0601   -0.0084   0.0005  -0.00113  0.00001   -0.01
 sum   4.0032   2.9825   -0.0565  -0.0051  -0.00486 -0.00005    -3.97 v+c   -3.85
 E_band         1.28529100 [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    0.2137   0.5617   -0.0022  -0.0015   0.00000  0.00000    -7.50 s      1.46
  p    2.7744   0.6778   -0.1295  -0.0002   0.00155 -0.00005    -0.06 ns    -0.01
  d   15.8925   2.5995   -0.3857  -0.0190   0.02183 -0.00085    -0.12 cor    1.45
  f    0.4067   0.0669   -0.0089   0.0005  -0.00108  0.00001   -0.01
 sum  19.2874   3.9059   -0.5263  -0.0202   0.02231 -0.00088    -7.68 v+c   -6.23
 E_band         2.20045276 [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    0.2093   0.6036   -0.0016  -0.0018   0.00000  0.00000    -8.99 s      3.45
  p    2.6226   0.7418   -0.1197  -0.0014   0.00167 -0.00004    -0.02 ns    -0.02
  d   18.6530   3.5892   -0.2636  -0.0458   0.03128 -0.00005     0.14 cor    3.43
  f    0.3909   0.0636   -0.0086   0.0005  -0.00106  0.00001   -0.01
 sum  21.8758   4.9982   -0.3935  -0.0486   0.03190 -0.00007    -8.89 v+c   -5.45
 E_band         2.84962729 [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    0.2101   0.6356   -0.0024   0.0019   0.00000 -0.00000    12.87 s    -32.93
  p    2.5754   0.7809   -0.1276   0.0042   0.00193 -0.00008    -0.13 ns     0.15
  d   19.1985   4.6004   -1.0938   0.2365   0.13652 -0.00272    -2.00 cor  -32.78
  f    0.3761   0.0608   -0.0075   0.0006  -0.00099  0.00002   -0.01
 sum  22.3601   6.0777   -1.2313   0.2432   0.13746 -0.00278    10.73 v+c  -22.05
 E_band         3.48994429 [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    0.2246   1.0447    0.0027  -0.0015  -0.00000  0.00000    -4.08 s      0.10
  p    1.6878   1.5405   -0.0320  -0.0054   0.00094  0.00001     0.03 ns     0.00
  d    1.9327   0.3542   -0.0361   0.0018  -0.00570 -0.00011    -0.02 cor    0.10
  f    0.3768   0.0614   -0.0117   0.0006  -0.00123  0.00001   -0.01
 sum   4.2219   3.0009   -0.0771  -0.0046  -0.00599 -0.00010    -4.08 v+c   -3.98
 E_band         1.27589798 [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    0.2361   0.5564   -0.0017  -0.0014   0.00000  0.00000    -7.04 s      1.84
  p    2.5023   0.7053   -0.1102  -0.0006   0.00137 -0.00003    -0.03 ns    -0.01
  d   13.7620   2.5945   -0.3280  -0.0226   0.01662 -0.00062    -0.07 cor    1.83
  f    0.4084   0.0678   -0.0125   0.0006  -0.00127  0.00001   -0.01
 sum  16.9088   3.9240   -0.4525  -0.0240   0.01671 -0.00065    -7.15 v+c   -5.32
 E_band         2.17820927 [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    0.2353   0.5975   -0.0012  -0.0017   0.00000  0.00000    -8.67 s      3.97
  p    2.3831   0.7661   -0.1010  -0.0016   0.00138 -0.00002    -0.00 ns    -0.02
  d   18.0843   3.5871   -0.2102  -0.0513   0.01906  0.00007     0.18 cor    3.95
  f    0.3918   0.0646   -0.0121   0.0005  -0.00123  0.00001   -0.01
 sum  21.0945   5.0154   -0.3245  -0.0542   0.01921  0.00005    -8.50 v+c   -4.55
 E_band         2.82416343 [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    0.2391   0.6278   -0.0019   0.0024   0.00000 -0.00000    15.39 s    -36.78
  p    2.3566   0.8013   -0.1088   0.0047   0.00161 -0.00007    -0.13 ns     0.16
  d   20.9771   4.6046   -0.4532   0.2928   0.14865 -0.00389    -2.70 cor  -36.61
  f    0.3765   0.0618   -0.0108   0.0007  -0.00116  0.00001   -0.01
 sum  23.9493   6.0955   -0.5747   0.3005   0.14910 -0.00395    12.56 v+c  -24.06
 E_band         3.47069971 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2244   9.0000             0.0959           -0.00208
 E_band         4.89253266 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982518941500670     
 <SCF>:   QEL    21.905905370231054     
 <SCF>:   QEL    22.998206459634705     
 <SCF>:   QEL    24.077708531658889     
 <SCF>:   QEL    13.000890200826021     
 <SCF>:   QEL    21.924032398874509     
 <SCF>:   QEL    23.015384131268544     
 <SCF>:   QEL    24.095476269972629     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98252  -0.01748  -0.00000    1  -0.00328   0.00230
       2   721  22  21.90591  -0.09409   0.00000    1  -0.00328   0.00230
       3   721  23  22.99821  -0.00179   0.00000    1  -0.00328   0.00230
       4   721  24  24.07771   0.07771  -0.00000    1  -0.00328   0.00230
       5   721  13  13.00089   0.00089  -0.00000    2   0.00328  -0.00230
       6   721  22  21.92403  -0.07597  -0.00000    2   0.00328  -0.00230
       7   721  23  23.01538   0.01538   0.00000    2   0.00328  -0.00230
       8   721  24  24.09548   0.09548   0.00000    2   0.00328  -0.00230

     total energy       -3090.29868204

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750666
 *******************************************************************************

     rms-error for type  1:  V =  1.9671D-02     B =  2.7938D-04
     rms-error for type  2:  V =  3.5066D-03     B =  1.2090D-03
     rms-error for type  3:  V =  1.7697D-02     B =  2.2108D-03
     rms-error for type  4:  V =  1.3873D-02     B =  1.5937D-02
     rms-error for type  5:  V =  1.4943D-02     B =  4.3456D-04
     rms-error for type  6:  V =  4.0744D-03     B =  1.1848D-03
     rms-error for type  7:  V =  1.1274D-02     B =  2.2777D-03
     rms-error for type  8:  V =  6.2448D-03     B =  1.3428D-02
     iter.  17     average:  V =  1.9671D-02     B =  1.5937D-02

     execution time for last iteration        11.074 sec


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


 *******************************************************************************
  17 ERR 0.197E-01 0.159E-01 EF  0.69840 -0.00021 D  33.224 M   0.0959  -0.0021
     ETOT      -3090.29868204    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392839     2     2    core     -
          Al     1  13   2  s  1/2      -6.751770     2     4    core     -
          Al     1  13   2  p  1/2      -3.995255
          Al     1  13   2  p  3/2      -3.962918     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636323     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145506     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701577
          Ti     2  22   2  p  3/2     -31.278561     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378411     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693959
          Ti     2  22   3  p  3/2      -1.645795     6    18    core     -

          V      3  23   1  s  1/2    -392.044224     2     2    core     -
          V      3  23   2  s  1/2     -42.997879     2     4    core     -
          V      3  23   2  p  1/2     -36.122498
          V      3  23   2  p  3/2     -35.602187     6    10    core     -
          V      3  23   3  s  1/2      -3.940495     2    12    core     -
          V      3  23   3  p  1/2      -2.083912
          V      3  23   3  p  3/2      -2.022421     6    18    core     -

          Cr     4  24   1  s  1/2    -430.215912     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.747471
          Cr     4  24   2  p  3/2     -40.113851     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493049     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462515
          Cr     4  24   3  p  3/2      -2.385751     6    18    core     -

          Al     5  13   1  s  1/2    -109.401869     2     2    core     -
          Al     5  13   2  s  1/2      -6.758494     2     4    core     -
          Al     5  13   2  p  1/2      -4.002052
          Al     5  13   2  p  3/2      -3.969703     6    10    core     -

          Ti     6  22   1  s  1/2    -355.645636     2     2    core     -
          Ti     6  22   2  s  1/2     -38.155820     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711779
          Ti     6  22   2  p  3/2     -31.288769     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386400     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701293
          Ti     6  22   3  p  3/2      -1.653064     6    18    core     -

          V      7  23   1  s  1/2    -392.053110     2     2    core     -
          V      7  23   2  s  1/2     -43.007180     2     4    core     -
          V      7  23   2  p  1/2     -36.131744
          V      7  23   2  p  3/2     -35.611436     6    10    core     -
          V      7  23   3  s  1/2      -3.948438     2    12    core     -
          V      7  23   3  p  1/2      -2.091409
          V      7  23   3  p  3/2      -2.029867     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221485     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064219     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752801
          Cr     8  24   2  p  3/2     -40.119179     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498069     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467298
          Cr     8  24   3  p  3/2      -2.390506     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39287869      -345272.350    -0.997
   1   1s1/2  1/2  -1   2    -109.39279995       345272.481     0.997
                                                      0.131    -0.000

   1   2s1/2 -1/2  -1  12      -6.75181637       -23343.157    -1.000
   1   2s1/2  1/2  -1   3      -6.75172268        23343.145     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96297490        -3545.338    -1.000
   1   2p3/2 -1/2  -2   4      -3.96293701        -1185.266    -0.330
   1   2p1/2 -1/2   1   5      -3.99523655        -6004.189     0.330
   1   2p3/2  1/2  -2   3      -3.96289920         1178.331     0.336
   1   2p1/2  1/2   1   3      -3.99527434         6011.111    -0.336
   1   2p3/2  3/2  -2   3      -3.96286148         3545.352     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.120
  *********************************************************


          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    -355.63632801     -1761356.394    -0.992
   2   1s1/2  1/2  -1   2    -355.63631716      1761356.367     0.992
                                                     -0.027     0.000

   2   2s1/2 -1/2  -1   8     -38.14566898      -154133.125    -0.999
   2   2s1/2  1/2  -1   3     -38.14534251       154134.851     0.999
                                                      1.726    -0.000

   2   2p3/2 -3/2  -2  10     -31.27869121       -25847.157    -0.998
   2   2p3/2 -1/2  -2   3     -31.27860456        -8620.205    -0.332
   2   2p1/2 -1/2   1   5     -31.70153450       -45065.251     0.331
   2   2p3/2  1/2  -2   3     -31.27851795         8611.339     0.333
   2   2p1/2  1/2   1   3     -31.70161946        45073.819    -0.332
   2   2p3/2  3/2  -2   3     -31.27843138        25847.452     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37888828       -21237.115    -1.000
   2   3s1/2  1/2  -1   3      -3.37793289        21236.944     1.000
                                                     -0.170     0.000

   2   3p3/2 -3/2  -2  14      -1.64626944        -2969.831    -1.000
   2   3p3/2 -1/2  -2   4      -1.64594927        -1006.817    -0.316
   2   3p1/2 -1/2   1   5      -1.69380519        -5176.119     0.315
   2   3p3/2  1/2  -2   3      -1.64563333          973.993     0.351
   2   3p1/2  1/2   1   3      -1.69412149         5208.983    -0.350
   2   3p3/2  3/2  -2   3      -1.64532145         2969.783     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.518
                                      (S)             1.530
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000719

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04423537     -2023734.433    -0.991
   3   1s1/2  1/2  -1   2    -392.04421170      2023734.546     0.991
                                                      0.113    -0.000

   3   2s1/2 -1/2  -1   7     -42.99833570      -180160.183    -0.998
   3   2s1/2  1/2  -1   3     -42.99742141       180165.099     0.998
                                                      4.915    -0.000

   3   2p3/2 -3/2  -2   9     -35.60255004       -30276.682    -0.998
   3   2p3/2 -1/2  -2   3     -35.60230801       -10104.183    -0.331
   3   2p1/2 -1/2   1   5     -36.12238012       -53003.811     0.331
   3   2p3/2  1/2  -2   3     -35.60206619        10080.597     0.334
   3   2p1/2  1/2   1   3     -36.12261707        53026.553    -0.333
   3   2p3/2  3/2  -2   3     -35.60182460        30277.515     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94168598       -25403.137    -1.000
   3   3s1/2  1/2  -1   3      -3.93930410        25401.749     1.000
                                                     -1.388     0.000

   3   3p3/2 -3/2  -2  14      -2.02359054        -3602.544    -1.000
   3   3p3/2 -1/2  -2   4      -2.02279072        -1241.463    -0.299
   3   3p1/2 -1/2   1   5      -2.08354092        -6286.725     0.299
   3   3p3/2  1/2  -2   4      -2.02201147         1164.396     0.366
   3   3p1/2  1/2   1   4      -2.08432221         6364.102    -0.366
   3   3p3/2  3/2  -2   3      -2.02125129         3602.225     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.620
                                      (S)             3.640
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000712

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21589784     -2312163.159    -0.990
   4   1s1/2  1/2  -1   2    -430.21592641      2312161.599     0.990
                                                     -1.559     0.000

   4   2s1/2 -1/2  -1   7     -48.05420898      -209142.159    -0.998
   4   2s1/2  1/2  -1   3     -48.06359123       209089.794     0.998
                                                    -52.365     0.000

   4   2p3/2 -3/2  -2   9     -40.11017894       -35192.355    -0.998
   4   2p3/2 -1/2  -2   4     -40.11260880       -11617.260    -0.343
   4   2p1/2 -1/2   1   5     -40.74868700       -61993.087     0.342
   4   2p3/2  1/2  -2   3     -40.11505692        11845.248     0.322
   4   2p1/2  1/2   1   3     -40.74629324        61774.075    -0.321
   4   2p3/2  3/2  -2   3     -40.11752373        35183.513     0.998
                                                      0.134     0.000

   4   3s1/2 -1/2  -1  11      -4.48201299       -29942.527    -1.000
   4   3s1/2  1/2  -1   3      -4.50408524        29965.112     1.000
                                                     22.585    -0.000

   4   3p3/2 -3/2  -2  14      -2.37502421        -4284.670    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096952        -1214.615    -0.545
   4   3p1/2 -1/2   1   5      -2.46731377        -7784.249     0.545
   4   3p3/2  1/2  -2   4      -2.38788180         1907.872     0.056
   4   3p1/2  1/2   1   4      -2.46036892         7085.897    -0.056
   4   3p3/2  3/2  -2   3      -2.39647918         4289.773     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -31.197
                                      (S)           -31.339
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002318

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40190748      -345273.684    -0.997
   5   1s1/2  1/2  -1   2    -109.40183027       345273.804     0.997
                                                      0.120    -0.000

   5   2s1/2 -1/2  -1  12      -6.75853919       -23348.198    -1.000
   5   2s1/2  1/2  -1   3      -6.75844822        23348.184     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96975806        -3546.542    -1.000
   5   2p3/2 -1/2  -2   4      -3.96972136        -1185.557    -0.330
   5   2p1/2 -1/2   1   5      -4.00203389        -6006.318     0.330
   5   2p3/2  1/2  -2   3      -3.96968475         1178.841     0.336
   5   2p1/2  1/2   1   3      -4.00207049         6013.021    -0.336
   5   2p3/2  3/2  -2   3      -3.96964822         3546.555     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64564195     -1761355.473    -0.992
   6   1s1/2  1/2  -1   2    -355.64562952      1761355.473     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15602021      -154132.108    -0.999
   6   2s1/2  1/2  -1   3     -38.15561938       154134.232     0.999
                                                      2.124    -0.000

   6   2p3/2 -3/2  -2  10     -31.28892862       -25846.821    -0.998
   6   2p3/2 -1/2  -2   3     -31.28882202        -8621.127    -0.332
   6   2p1/2 -1/2   1   5     -31.71172635       -45063.727     0.331
   6   2p3/2  1/2  -2   3     -31.28871548         8610.220     0.333
   6   2p1/2  1/2   1   3     -31.71183088        45074.268    -0.333
   6   2p3/2  3/2  -2   3     -31.28860898        25847.183     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38698796       -21250.840    -1.000
   6   3s1/2  1/2  -1   3      -3.38581217        21250.628     1.000
                                                     -0.212     0.000

   6   3p3/2 -3/2  -2  14      -1.65364731        -2972.991    -1.000
   6   3p3/2 -1/2  -2   4      -1.65325204        -1011.893    -0.311
   6   3p1/2 -1/2   1   5      -1.70110419        -5177.466     0.311
   6   3p3/2  1/2  -2   3      -1.65286320          971.501     0.354
   6   3p1/2  1/2   1   3      -1.70149346         5217.907    -0.354
   6   3p3/2  3/2  -2   3      -1.65248049         2972.931     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.899
                                      (S)             1.913
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000839

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05312204     -2023734.314    -0.991
   7   1s1/2  1/2  -1   2    -392.05309761      2023734.456     0.991
                                                      0.142    -0.000

   7   2s1/2 -1/2  -1   7     -43.00770520      -180159.363    -0.998
   7   2s1/2  1/2  -1   3     -43.00665555       180165.019     0.998
                                                      5.656    -0.000

   7   2p3/2 -3/2  -2   9     -35.61185205       -30276.467    -0.998
   7   2p3/2 -1/2  -2   3     -35.61157432       -10105.877    -0.331
   7   2p1/2 -1/2   1   5     -36.13160825       -53001.859     0.330
   7   2p3/2  1/2  -2   3     -35.61129687        10078.817     0.334
   7   2p1/2  1/2   1   3     -36.13188009        53027.950    -0.333
   7   2p3/2  3/2  -2   3     -35.61101972        30277.425     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94980308       -25413.295    -1.000
   7   3s1/2  1/2  -1   3      -3.94707264        25411.667     1.000
                                                     -1.628     0.000

   7   3p3/2 -3/2  -2  14      -2.03120719        -3605.036    -1.000
   7   3p3/2 -1/2  -2   4      -2.03028745        -1248.564    -0.294
   7   3p1/2 -1/2   1   5      -2.09098758        -6284.602     0.293
   7   3p3/2  1/2  -2   4      -2.02939484         1160.266     0.371
   7   3p1/2  1/2   1   4      -2.09188259         6373.267    -0.371
   7   3p3/2  3/2  -2   3      -2.02852709         3604.660     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.148
                                      (S)             4.170
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000751

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22146537     -2312164.237    -0.990
   8   1s1/2  1/2  -1   2    -430.22150511      2312162.466     0.990
                                                     -1.772     0.000

   8   2s1/2 -1/2  -1   7     -48.05891967      -209145.589    -0.998
   8   2s1/2  1/2  -1   3     -48.06951939       209086.509     0.998
                                                    -59.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11502914       -35192.969    -0.998
   8   2p3/2 -1/2  -2   4     -40.11777256       -11602.974    -0.344
   8   2p1/2 -1/2   1   5     -40.75417721       -62006.897     0.343
   8   2p3/2  1/2  -2   3     -40.12053927        11860.641     0.321
   8   2p1/2  1/2   1   3     -40.75147183        61759.358    -0.320
   8   2p3/2  3/2  -2   3     -40.12332988        35182.992     0.998
                                                      0.151     0.000

   8   3s1/2 -1/2  -1  11      -4.48560668       -29945.757    -1.000
   8   3s1/2  1/2  -1   3      -4.51053174        29971.117     1.000
                                                     25.360    -0.000

   8   3p3/2 -3/2  -2  14      -2.37838943        -4285.644    -1.000
   8   3p3/2 -1/2  -2   4      -2.38495098        -1202.230    -0.567
   8   3p1/2 -1/2   1   5      -2.47287284        -7799.542     0.567
   8   3p3/2  1/2  -2   4      -2.39268829         1989.957     0.018
   8   3p1/2  1/2   1   4      -2.46509900         7006.094    -0.018
   8   3p3/2  3/2  -2   3      -2.40262354         4291.372     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -35.334
                                      (S)           -35.492
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002405


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318209155
                  INT       -0.0318209155     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003435109
                  INT       -0.0003435109     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000045425
                  INT        0.0000045425     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359263799
                  INT       -0.0359263799     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008462014
                  INT       -0.0008462014     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001804621
                  INT       -0.0001804621     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140449440
                  INT       -0.0140449440     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027090858
                  INT       -0.0027090858     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000750563
                  INT       -0.0000750563     RAT   1.0000000000
 IT   4  charge   DNS        0.0057127634
                  INT        0.0057127634     RAT   1.0000000000
 IT   4  spin     DNS        0.0008023822
                  INT        0.0008023822     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000069836
                  INT        0.0000069836     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322698157
                  INT       -0.0322698157     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002566340
                  INT       -0.0002566340     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000039293
                  INT       -0.0000039293     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444890825
                  INT       -0.0444890825     RAT   1.0000000000
 IT   6  spin     DNS       -0.0015153243
                  INT       -0.0015153243     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001146188
                  INT       -0.0001146188     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305511628
                  INT       -0.0305511628     RAT   1.0000000000
 IT   7  spin     DNS       -0.0033151910
                  INT       -0.0033151910     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000488283
                  INT       -0.0000488283     RAT   1.0000000000
 IT   8  charge   DNS       -0.0104373489
                  INT       -0.0104373489     RAT   1.0000000000
 IT   8  spin     DNS        0.0034163779
                  INT        0.0034163779     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0002063739
                  INT       -0.0002063739     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0047359285
 <SCF>:     TOTDOSEF    33.2437266837  TOTDOSEFX   33.2437266837

 <CHRDNS>:  TOTNOS       9.0047359285  DQ           0.0047359285
 <CHRDNS>:  TOTDOS      33.2437266837  TOTDOSX     33.2437266837


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00473593 els.
 E_F CORRECTION     -0.00014246
 NEW FERMI ENERGY    0.69825408


  33 E= 0.6983 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   1.0497    0.0015  -0.0014  -0.00000  0.00000    -3.79 s      0.12
  p    1.7272   1.5383   -0.0334  -0.0055   0.00111  0.00001     0.03 ns     0.00
  d    1.7187   0.3343   -0.0128   0.0014  -0.00469 -0.00007    -0.01 cor    0.12
  f    0.3847   0.0601   -0.0080   0.0005  -0.00109  0.00001   -0.01
 sum   4.0063   2.9824   -0.0528  -0.0050  -0.00467 -0.00005    -3.79 v+c   -3.67
 E_band         1.28491283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2140   0.5616   -0.0020  -0.0015   0.00000  0.00000    -7.24 s      1.53
  p    2.7784   0.6777   -0.1229  -0.0003   0.00150 -0.00005    -0.05 ns    -0.01
  d   15.9031   2.5996   -0.3709  -0.0189   0.02125 -0.00080    -0.11 cor    1.52
  f    0.4069   0.0668   -0.0084   0.0005  -0.00104  0.00001   -0.01
 sum  19.3024   3.9058   -0.5042  -0.0202   0.02170 -0.00083    -7.41 v+c   -5.89
 E_band         2.19991947 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2096   0.6036   -0.0014  -0.0018   0.00000  0.00000    -8.80 s      3.64
  p    2.6267   0.7417   -0.1133  -0.0015   0.00161 -0.00003    -0.02 ns    -0.02
  d   18.6670   3.5894   -0.2462  -0.0462   0.02962 -0.00000     0.15 cor    3.62
  f    0.3910   0.0636   -0.0082   0.0005  -0.00102  0.00001   -0.01
 sum  21.8943   4.9983   -0.3691  -0.0490   0.03021 -0.00002    -8.67 v+c   -5.05
 E_band         2.84902828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2104   0.6356   -0.0022   0.0018   0.00000 -0.00000    12.19 s    -31.34
  p    2.5798   0.7807   -0.1208   0.0039   0.00185 -0.00008    -0.13 ns     0.14
  d   19.2062   4.6011   -1.0409   0.2256   0.13082 -0.00260    -1.91 cor  -31.20
  f    0.3762   0.0608   -0.0071   0.0006  -0.00096  0.00002   -0.01
 sum  22.3725   6.0782   -1.1710   0.2319   0.13171 -0.00266    10.15 v+c  -21.05
 E_band         3.48957122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   1.0447    0.0027  -0.0014  -0.00000  0.00000    -3.86 s      0.11
  p    1.6909   1.5402   -0.0296  -0.0052   0.00090  0.00001     0.03 ns     0.00
  d    1.9326   0.3541   -0.0346   0.0016  -0.00543 -0.00011    -0.02 cor    0.11
  f    0.3770   0.0614   -0.0111   0.0005  -0.00118  0.00001   -0.01
 sum   4.2252   3.0005   -0.0727  -0.0044  -0.00571 -0.00009    -3.86 v+c   -3.75
 E_band         1.27542605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2364   0.5564   -0.0015  -0.0014   0.00000  0.00000    -6.80 s      1.91
  p    2.5057   0.7051   -0.1041  -0.0007   0.00131 -0.00003    -0.03 ns    -0.01
  d   13.7682   2.5946   -0.3089  -0.0223   0.01591 -0.00058    -0.06 cor    1.90
  f    0.4086   0.0678   -0.0119   0.0005  -0.00122  0.00001   -0.01
 sum  16.9188   3.9239   -0.4264  -0.0238   0.01600 -0.00060    -6.90 v+c   -5.00
 E_band         2.17767836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2355   0.5975   -0.0010  -0.0017   0.00000  0.00000    -8.48 s      4.17
  p    2.3865   0.7660   -0.0952  -0.0017   0.00132 -0.00002    -0.00 ns    -0.02
  d   18.0899   3.5872   -0.1936  -0.0515   0.01781  0.00011     0.20 cor    4.15
  f    0.3920   0.0646   -0.0116   0.0005  -0.00118  0.00001   -0.01
 sum  21.1040   5.0153   -0.3014  -0.0544   0.01795  0.00010    -8.30 v+c   -4.15
 E_band         2.82347005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6983 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2393   0.6278   -0.0017   0.0024   0.00000 -0.00000    14.90 s    -35.49
  p    2.3604   0.8011   -0.1028   0.0044   0.00154 -0.00006    -0.12 ns     0.16
  d   20.9801   4.6051   -0.4327   0.2840   0.14407 -0.00377    -2.62 cor  -35.33
  f    0.3767   0.0618   -0.0103   0.0006  -0.00111  0.00001   -0.01
 sum  23.9565   6.0956   -0.5475   0.2914   0.14450 -0.00383    12.15 v+c  -23.18
 E_band         3.47013750 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2437   9.0000             0.0908           -0.00197
 E_band         4.89150435 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982444397437590     
 <SCF>:   QEL    21.905759241888536     
 <SCF>:   QEL    22.998295261922785     
 <SCF>:   QEL    24.078188616547642     
 <SCF>:   QEL    13.000474133518289     
 <SCF>:   QEL    21.923899810515582     
 <SCF>:   QEL    23.015315411274337     
 <SCF>:   QEL    24.095639325871293     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98244  -0.01756  -0.00000    1  -0.00318   0.00223
       2   721  22  21.90576  -0.09424   0.00000    1  -0.00318   0.00223
       3   721  23  22.99830  -0.00170   0.00000    1  -0.00318   0.00223
       4   721  24  24.07819   0.07819   0.00000    1  -0.00318   0.00223
       5   721  13  13.00047   0.00047  -0.00000    2   0.00318  -0.00223
       6   721  22  21.92390  -0.07610  -0.00000    2   0.00318  -0.00223
       7   721  23  23.01532   0.01532   0.00000    2   0.00318  -0.00223
       8   721  24  24.09564   0.09564  -0.00000    2   0.00318  -0.00223

     total energy       -3090.29869849

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750640
 *******************************************************************************

     rms-error for type  1:  V =  1.5895D-02     B =  2.7096D-04
     rms-error for type  2:  V =  3.6181D-03     B =  1.0654D-03
     rms-error for type  3:  V =  1.5332D-02     B =  1.9133D-03
     rms-error for type  4:  V =  8.0250D-03     B =  1.4792D-02
     rms-error for type  5:  V =  1.0149D-02     B =  4.4825D-04
     rms-error for type  6:  V =  4.0991D-03     B =  9.8462D-04
     rms-error for type  7:  V =  9.1988D-03     B =  1.9064D-03
     rms-error for type  8:  V =  4.3202D-03     B =  1.2413D-02
     iter.  18     average:  V =  1.5895D-02     B =  1.4792D-02

     execution time for last iteration        11.075 sec


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


 *******************************************************************************
  18 ERR 0.159E-01 0.148E-01 EF  0.69825 -0.00014 D  33.244 M   0.0908  -0.0020
     ETOT      -3090.29869849    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392848     2     2    core     -
          Al     1  13   2  s  1/2      -6.753721     2     4    core     -
          Al     1  13   2  p  1/2      -3.997000
          Al     1  13   2  p  3/2      -3.964666     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632705     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143734     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699563
          Ti     2  22   2  p  3/2     -31.276563     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378393     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693962
          Ti     2  22   3  p  3/2      -1.645806     6    18    core     -

          V      3  23   1  s  1/2    -392.039601     2     2    core     -
          V      3  23   2  s  1/2     -42.995291     2     4    core     -
          V      3  23   2  p  1/2     -36.119628
          V      3  23   2  p  3/2     -35.599337     6    10    core     -
          V      3  23   3  s  1/2      -3.940340     2    12    core     -
          V      3  23   3  p  1/2      -2.083809
          V      3  23   3  p  3/2      -2.022333     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207943     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054085     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742207
          Cr     4  24   2  p  3/2     -40.108622     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492928     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462459
          Cr     4  24   3  p  3/2      -2.385724     6    18    core     -

          Al     5  13   1  s  1/2    -109.401955     2     2    core     -
          Al     5  13   2  s  1/2      -6.760445     2     4    core     -
          Al     5  13   2  p  1/2      -4.003800
          Al     5  13   2  p  3/2      -3.971455     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642318     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154233     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709964
          Ti     6  22   2  p  3/2     -31.286969     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386401     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701305
          Ti     6  22   3  p  3/2      -1.653083     6    18    core     -

          V      7  23   1  s  1/2    -392.049000     2     2    core     -
          V      7  23   2  s  1/2     -43.004937     2     4    core     -
          V      7  23   2  p  1/2     -36.129241
          V      7  23   2  p  3/2     -35.608951     6    10    core     -
          V      7  23   3  s  1/2      -3.948344     2    12    core     -
          V      7  23   3  p  1/2      -2.091355
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214098     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059818     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747975
          Cr     8  24   2  p  3/2     -40.114386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498027     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467308
          Cr     8  24   3  p  3/2      -2.390542     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39288752      -345271.998    -0.997
   1   1s1/2  1/2  -1   2    -109.39280898       345272.132     0.997
                                                      0.133    -0.000

   1   2s1/2 -1/2  -1  12      -6.75376811       -23341.955    -1.000
   1   2s1/2  1/2  -1   3      -6.75367470        23341.944     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96472293        -3545.022    -1.000
   1   2p3/2 -1/2  -2   4      -3.96468508        -1185.157    -0.330
   1   2p1/2 -1/2   1   5      -3.99698126        -6003.653     0.330
   1   2p3/2  1/2  -2   3      -3.96464732         1178.230     0.336
   1   2p1/2  1/2   1   3      -3.99701901         6010.565    -0.336
   1   2p3/2  3/2  -2   3      -3.96460965         3545.036     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.123
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63271008     -1761354.576    -0.992
   2   1s1/2  1/2  -1   2    -355.63269967      1761354.552     0.992
                                                     -0.023    -0.000

   2   2s1/2 -1/2  -1   8     -38.14390991      -154129.278    -0.999
   2   2s1/2  1/2  -1   3     -38.14355780       154131.148     0.999
                                                      1.870    -0.000

   2   2p3/2 -3/2  -2  10     -31.27670308       -25846.277    -0.998
   2   2p3/2 -1/2  -2   3     -31.27660971        -8620.260    -0.332
   2   2p1/2 -1/2   1   5     -31.69951719       -45063.418     0.331
   2   2p3/2  1/2  -2   3     -31.27651638         8610.707     0.333
   2   2p1/2  1/2   1   3     -31.69960874        45072.648    -0.333
   2   2p3/2  3/2  -2   3     -31.27642309        25846.597     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37890925       -21234.774    -1.000
   2   3s1/2  1/2  -1   3      -3.37787750        21234.589     1.000
                                                     -0.185     0.000

   2   3p3/2 -3/2  -2  14      -1.64631774        -2969.416    -1.000
   2   3p3/2 -1/2  -2   4      -1.64597160        -1008.069    -0.314
   2   3p1/2 -1/2   1   5      -1.69379654        -5173.992     0.314
   2   3p3/2  1/2  -2   3      -1.64563041          972.619     0.352
   2   3p1/2  1/2   1   3      -1.69413812         5209.484    -0.352
   2   3p3/2  3/2  -2   3      -1.64529395         2969.364     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.649
                                      (S)             1.662
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000782

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03961297     -2023732.420    -0.991
   3   1s1/2  1/2  -1   2    -392.03958985      2023732.545     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -42.99579658      -180155.219    -0.998
   3   2s1/2  1/2  -1   3     -42.99478449       180160.679     0.998
                                                      5.460    -0.000

   3   2p3/2 -3/2  -2   9     -35.59973803       -30275.592    -0.998
   3   2p3/2 -1/2  -2   3     -35.59947039       -10105.086    -0.331
   3   2p1/2 -1/2   1   5     -36.11949744       -53000.797     0.330
   3   2p3/2  1/2  -2   3     -35.59920303        10079.009     0.334
   3   2p1/2  1/2   1   3     -36.11975940        53025.937    -0.333
   3   2p3/2  3/2  -2   3     -35.59893593        30276.517     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94165727       -25398.865    -1.000
   3   3s1/2  1/2  -1   3      -3.93902291        25397.299     1.000
                                                     -1.567     0.000

   3   3p3/2 -3/2  -2  14      -2.02362590        -3601.737    -1.000
   3   3p3/2 -1/2  -2   4      -2.02273933        -1245.733    -0.295
   3   3p1/2 -1/2   1   5      -2.08340149        -6280.706     0.295
   3   3p3/2  1/2  -2   4      -2.02187799         1160.523     0.370
   3   3p1/2  1/2   1   4      -2.08426512         6366.268    -0.370
   3   3p3/2  3/2  -2   3      -2.02103986         3601.376     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      3.997
                                      (S)             4.019
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000783

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20793514     -2312159.200    -0.990
   4   1s1/2  1/2  -1   2    -430.20795107      2312157.819     0.990
                                                     -1.381     0.000

   4   2s1/2 -1/2  -1   7     -48.04984897      -209131.272    -0.998
   4   2s1/2  1/2  -1   3     -48.05832119       209083.889     0.998
                                                    -47.383     0.000

   4   2p3/2 -3/2  -2   9     -40.10530827       -35190.167    -0.998
   4   2p3/2 -1/2  -2   4     -40.10750268       -11627.434    -0.342
   4   2p1/2 -1/2   1   5     -40.74330274       -61979.683     0.341
   4   2p3/2  1/2  -2   3     -40.10971197        11833.175     0.323
   4   2p1/2  1/2   1   3     -40.74114264        61782.063    -0.322
   4   2p3/2  3/2  -2   3     -40.11193646        35182.167     0.998
                                                      0.121     0.000

   4   3s1/2 -1/2  -1  11      -4.48298443       -29934.941    -1.000
   4   3s1/2  1/2  -1   3      -4.50287178        29955.744     1.000
                                                     20.803    -0.000

   4   3p3/2 -3/2  -2  14      -2.37606573        -4283.306    -1.000
   4   3p3/2 -1/2  -2   4      -2.38151589        -1225.897    -0.527
   4   3p1/2 -1/2   1   5      -2.46668351        -7769.469     0.527
   4   3p3/2  1/2  -2   4      -2.38777903         1847.323     0.086
   4   3p1/2  1/2   1   4      -2.46039042         7143.348    -0.085
   4   3p3/2  3/2  -2   3      -2.39538406         4288.004     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -27.835
                                      (S)           -27.961
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002076

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40199322      -345273.397    -0.997
   5   1s1/2  1/2  -1   2    -109.40191658       345273.519     0.997
                                                      0.121    -0.000

   5   2s1/2 -1/2  -1  12      -6.76048995       -23347.072    -1.000
   5   2s1/2  1/2  -1   3      -6.76039963        23347.059     1.000
                                                     -0.013    -0.000

   5   2p3/2 -3/2  -2  18      -3.97150936        -3546.246    -1.000
   5   2p3/2 -1/2  -2   4      -3.97147286        -1185.440    -0.330
   5   2p1/2 -1/2   1   5      -4.00378236        -6005.828     0.330
   5   2p3/2  1/2  -2   3      -3.97143644         1178.760     0.336
   5   2p1/2  1/2   1   3      -4.00381877         6012.496    -0.336
   5   2p3/2  3/2  -2   3      -3.97140010         3546.259     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:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64232415     -1761353.823    -0.992
   6   1s1/2  1/2  -1   2    -355.64231234      1761353.826     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15444539      -154128.545    -0.999
   6   2s1/2  1/2  -1   3     -38.15401976       154130.810     0.999
                                                      2.265    -0.000

   6   2p3/2 -3/2  -2  10     -31.28713814       -25846.000    -0.998
   6   2p3/2 -1/2  -2   3     -31.28702506        -8621.189    -0.332
   6   2p1/2 -1/2   1   5     -31.70990824       -45062.007     0.331
   6   2p3/2  1/2  -2   3     -31.28691204         8609.620     0.333
   6   2p1/2  1/2   1   3     -31.71001911        45073.186    -0.333
   6   2p3/2  3/2  -2   3     -31.28679907        25846.386     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38702523       -21248.819    -1.000
   6   3s1/2  1/2  -1   3      -3.38577580        21248.589     1.000
                                                     -0.230     0.000

   6   3p3/2 -3/2  -2  14      -1.65370247        -2972.643    -1.000
   6   3p3/2 -1/2  -2   4      -1.65328203        -1013.133    -0.310
   6   3p1/2 -1/2   1   5      -1.70110548        -5175.489     0.310
   6   3p3/2  1/2  -2   4      -1.65286886          970.211     0.356
   6   3p1/2  1/2   1   4      -1.70151911         5218.464    -0.356
   6   3p3/2  3/2  -2   3      -1.65246260         2972.579     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.024
                                      (S)             2.038
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000897

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04901137     -2023732.519    -0.991
   7   1s1/2  1/2  -1   2    -392.04898769      2023732.674     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.00551298      -180154.843    -0.998
   7   2s1/2  1/2  -1   3     -43.00436090       180161.072     0.998
                                                      6.228    -0.000

   7   2p3/2 -3/2  -2   9     -35.60940768       -30275.468    -0.998
   7   2p3/2 -1/2  -2   3     -35.60910315       -10106.871    -0.331
   7   2p1/2 -1/2   1   5     -36.12909262       -52998.949     0.330
   7   2p3/2  1/2  -2   3     -35.60879897        10077.203     0.334
   7   2p1/2  1/2   1   3     -36.12939063        53027.549    -0.333
   7   2p3/2  3/2  -2   3     -35.60849513        30276.523     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94984085       -25409.633    -1.000
   7   3s1/2  1/2  -1   3      -3.94684658        25407.812     1.000
                                                     -1.821     0.000

   7   3p3/2 -3/2  -2  14      -2.03129438        -3604.356    -1.000
   7   3p3/2 -1/2  -2   4      -2.03028338        -1253.148    -0.290
   7   3p1/2 -1/2   1   5      -2.09089576        -6278.527     0.290
   7   3p3/2  1/2  -2   4      -2.02930510         1156.342     0.375
   7   3p1/2  1/2   1   4      -2.09187671         6375.744    -0.374
   7   3p3/2  3/2  -2   3      -2.02835657         3603.935     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.538
                                      (S)             4.562
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000820

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21408391     -2312160.512    -0.990
   8   1s1/2  1/2  -1   2    -430.21411215      2312158.886     0.990
                                                     -1.626     0.000

   8   2s1/2 -1/2  -1   7     -48.05487568      -209135.761    -0.998
   8   2s1/2  1/2  -1   3     -48.06476026       209080.578     0.998
                                                    -55.183     0.000

   8   2p3/2 -3/2  -2   9     -40.11051831       -35190.975    -0.998
   8   2p3/2 -1/2  -2   4     -40.11307685       -11610.847    -0.343
   8   2p1/2 -1/2   1   5     -40.74925639       -61995.912     0.342
   8   2p3/2  1/2  -2   3     -40.11565565        11851.008     0.322
   8   2p1/2  1/2   1   3     -40.74673488        61765.211    -0.321
   8   2p3/2  3/2  -2   3     -40.11825519        35181.657     0.998
                                                      0.141     0.000

   8   3s1/2 -1/2  -1  11      -4.48642775       -29938.737    -1.000
   8   3s1/2  1/2  -1   3      -4.50962701        29962.783     1.000
                                                     24.046    -0.000

   8   3p3/2 -3/2  -2  14      -2.37927036        -4284.394    -1.000
   8   3p3/2 -1/2  -2   4      -2.38546051        -1209.245    -0.554
   8   3p1/2 -1/2   1   5      -2.47240783        -7789.427     0.554
   8   3p3/2  1/2  -2   4      -2.39269859         1939.347     0.041
   8   3p1/2  1/2   1   4      -2.46513515         7053.899    -0.041
   8   3p3/2  3/2  -2   3      -2.40181404         4289.823     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -32.618
                                      (S)           -32.763
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002229


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0318125498
                  INT       -0.0318125498     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003107843
                  INT       -0.0003107843     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000037520
                  INT        0.0000037520     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359352827
                  INT       -0.0359352827     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008452677
                  INT       -0.0008452677     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001615701
                  INT       -0.0001615701     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140337133
                  INT       -0.0140337133     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026261158
                  INT       -0.0026261158     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000601102
                  INT       -0.0000601102     RAT   1.0000000000
 IT   4  charge   DNS        0.0058466942
                  INT        0.0058466942     RAT   1.0000000000
 IT   4  spin     DNS        0.0006470772
                  INT        0.0006470772     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000093299
                  INT        0.0000093299     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322641089
                  INT       -0.0322641089     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002352985
                  INT       -0.0002352985     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000039956
                  INT       -0.0000039956     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444743375
                  INT       -0.0444743375     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014221459
                  INT       -0.0014221459     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001008915
                  INT       -0.0001008915     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305300985
                  INT       -0.0305300985     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030884210
                  INT       -0.0030884210     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000379729
                  INT       -0.0000379729     RAT   1.0000000000
 IT   8  charge   DNS       -0.0103517868
                  INT       -0.0103517868     RAT   1.0000000000
 IT   8  spin     DNS        0.0033308709
                  INT        0.0033308709     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001903260
                  INT       -0.0001903260     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0042067148
 <SCF>:     TOTDOSEF    33.2308317242  TOTDOSEFX   33.2308317242

 <CHRDNS>:  TOTNOS       9.0042067148  DQ           0.0042067148
 <CHRDNS>:  TOTDOS      33.2308317242  TOTDOSX     33.2308317242


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00420671 els.
 E_F CORRECTION     -0.00012659
 NEW FERMI ENERGY    0.69812749


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1759   1.0498    0.0015  -0.0012  -0.00000  0.00000    -3.39 s      0.12
  p    1.7286   1.5382   -0.0278  -0.0050   0.00101  0.00001     0.03 ns     0.00
  d    1.7180   0.3342   -0.0113   0.0012  -0.00428 -0.00007    -0.01 cor    0.12
  f    0.3845   0.0601   -0.0070   0.0004  -0.00101  0.00001   -0.01
 sum   4.0070   2.9824   -0.0446  -0.0047  -0.00428 -0.00005    -3.39 v+c   -3.26
 E_band         1.28459074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2141   0.5616   -0.0015  -0.0014   0.00000  0.00000    -6.70 s      1.66
  p    2.7798   0.6775   -0.1090  -0.0005   0.00138 -0.00004    -0.05 ns    -0.01
  d   15.9052   2.5992   -0.3399  -0.0186   0.02022 -0.00070    -0.09 cor    1.65
  f    0.4068   0.0668   -0.0074   0.0004  -0.00096  0.00001   -0.01
 sum  19.3059   3.9052   -0.4578  -0.0201   0.02063 -0.00073    -6.84 v+c   -5.19
 E_band         2.19914971 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2096   0.6037   -0.0011  -0.0017   0.00000  0.00000    -8.37 s      4.02
  p    2.6275   0.7418   -0.0997  -0.0017   0.00148 -0.00003    -0.01 ns    -0.02
  d   18.6625   3.5892   -0.2095  -0.0469   0.02622  0.00010     0.18 cor    4.00
  f    0.3909   0.0636   -0.0072   0.0004  -0.00095  0.00001   -0.01
 sum  21.8906   4.9983   -0.3175  -0.0498   0.02675  0.00008    -8.21 v+c   -4.21
 E_band         2.84831306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2104   0.6357   -0.0018   0.0016   0.00000 -0.00000    10.75 s    -27.96
  p    2.5810   0.7806   -0.1064   0.0033   0.00170 -0.00007    -0.11 ns     0.13
  d   19.1863   4.6022   -0.9239   0.2022   0.11826 -0.00233    -1.71 cor  -27.83
  f    0.3761   0.0608   -0.0062   0.0005  -0.00089  0.00001   -0.01
 sum  22.3538   6.0793   -1.0383   0.2076   0.11906 -0.00238     8.92 v+c  -18.91
 E_band         3.48962664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   1.0448    0.0026  -0.0012  -0.00000  0.00000    -3.39 s      0.11
  p    1.6921   1.5400   -0.0245  -0.0047   0.00081  0.00001     0.02 ns     0.00
  d    1.9325   0.3540   -0.0314   0.0013  -0.00486 -0.00010    -0.01 cor    0.11
  f    0.3769   0.0614   -0.0099   0.0004  -0.00106  0.00000   -0.01
 sum   4.2263   3.0002   -0.0633  -0.0042  -0.00511 -0.00008    -3.39 v+c   -3.28
 E_band         1.27505241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2364   0.5563   -0.0011  -0.0013   0.00000  0.00000    -6.28 s      2.04
  p    2.5065   0.7050   -0.0914  -0.0008   0.00118 -0.00003    -0.02 ns    -0.01
  d   13.7641   2.5940   -0.2673  -0.0215   0.01448 -0.00049    -0.04 cor    2.02
  f    0.4086   0.0678   -0.0107   0.0004  -0.00110  0.00000   -0.01
 sum  16.9155   3.9231   -0.3704  -0.0232   0.01456 -0.00051    -6.35 v+c   -4.33
 E_band         2.17677759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2355   0.5976   -0.0006  -0.0016   0.00000  0.00000    -8.08 s      4.56
  p    2.3868   0.7661   -0.0830  -0.0019   0.00119 -0.00002     0.00 ns    -0.02
  d   18.0788   3.5869   -0.1567  -0.0514   0.01522  0.00021     0.22 cor    4.54
  f    0.3921   0.0647   -0.0103   0.0004  -0.00107  0.00000   -0.01
 sum  21.0932   5.0152   -0.2507  -0.0545   0.01534  0.00019    -7.86 v+c   -3.32
 E_band         2.82269126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2393   0.6277   -0.0012   0.0022   0.00000 -0.00000    13.86 s    -32.76
  p    2.3612   0.8009   -0.0902   0.0039   0.00139 -0.00006    -0.11 ns     0.15
  d   20.9613   4.6060   -0.3851   0.2651   0.13411 -0.00350    -2.43 cor  -32.62
  f    0.3767   0.0618   -0.0092   0.0005  -0.00101  0.00001   -0.01
 sum  23.9385   6.0964   -0.4857   0.2717   0.13449 -0.00355    11.32 v+c  -21.30
 E_band         3.47002095 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2308   9.0000             0.0799           -0.00173
 E_band         4.89051944 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982373018657942     
 <SCF>:   QEL    21.905184430130561     
 <SCF>:   QEL    22.998304939777089     
 <SCF>:   QEL    24.079279610026518     
 <SCF>:   QEL    13.000218861177888     
 <SCF>:   QEL    21.923073278344788     
 <SCF>:   QEL    23.015185633482055     
 <SCF>:   QEL    24.096407374515415     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98237  -0.01763   0.00000    1  -0.00303   0.00212
       2   721  22  21.90518  -0.09482  -0.00000    1  -0.00303   0.00212
       3   721  23  22.99830  -0.00170   0.00000    1  -0.00303   0.00212
       4   721  24  24.07928   0.07928   0.00000    1  -0.00303   0.00212
       5   721  13  13.00022   0.00022   0.00000    2   0.00303  -0.00212
       6   721  22  21.92307  -0.07693   0.00000    2   0.00303  -0.00212
       7   721  23  23.01519   0.01519  -0.00000    2   0.00303  -0.00212
       8   721  24  24.09641   0.09641  -0.00000    2   0.00303  -0.00212

     total energy       -3090.29873268

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750639
 *******************************************************************************

     rms-error for type  1:  V =  8.5467D-03     B =  3.6486D-04
     rms-error for type  2:  V =  7.7112D-03     B =  7.8168D-04
     rms-error for type  3:  V =  1.1984D-02     B =  1.2978D-03
     rms-error for type  4:  V =  5.9354D-03     B =  1.2479D-02
     rms-error for type  5:  V =  5.5630D-03     B =  5.1945D-04
     rms-error for type  6:  V =  4.5954D-03     B =  6.3340D-04
     rms-error for type  7:  V =  5.4187D-03     B =  1.1477D-03
     rms-error for type  8:  V =  1.1991D-02     B =  1.0381D-02
     iter.  19     average:  V =  1.1991D-02     B =  1.2479D-02

     execution time for last iteration        11.073 sec


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


 *******************************************************************************
  19 ERR 0.120E-01 0.125E-01 EF  0.69813 -0.00013 D  33.231 M   0.0799  -0.0017
     ETOT      -3090.29873268    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392815     2     2    core     -
          Al     1  13   2  s  1/2      -6.754129     2     4    core     -
          Al     1  13   2  p  1/2      -3.997359
          Al     1  13   2  p  3/2      -3.965026     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631909     2     2    core     -
          Ti     2  22   2  s  1/2     -38.143309     2     4    core     -
          Ti     2  22   2  p  1/2     -31.699088
          Ti     2  22   2  p  3/2     -31.276092     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378387     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693965
          Ti     2  22   3  p  3/2      -1.645810     6    18    core     -

          V      3  23   1  s  1/2    -392.038701     2     2    core     -
          V      3  23   2  s  1/2     -42.994763     2     4    core     -
          V      3  23   2  p  1/2     -36.119047
          V      3  23   2  p  3/2     -35.598760     6    10    core     -
          V      3  23   3  s  1/2      -3.940320     2    12    core     -
          V      3  23   3  p  1/2      -2.083802
          V      3  23   3  p  3/2      -2.022329     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206578     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053224     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741272
          Cr     4  24   2  p  3/2     -40.107693     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492936     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462478
          Cr     4  24   3  p  3/2      -2.385748     6    18    core     -

          Al     5  13   1  s  1/2    -109.402160     2     2    core     -
          Al     5  13   2  s  1/2      -6.761035     2     4    core     -
          Al     5  13   2  p  1/2      -4.004345
          Al     5  13   2  p  3/2      -3.972000     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641647     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153903     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709587
          Ti     6  22   2  p  3/2     -31.286595     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386422     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701330
          Ti     6  22   3  p  3/2      -1.653109     6    18    core     -

          V      7  23   1  s  1/2    -392.048246     2     2    core     -
          V      7  23   2  s  1/2     -43.004520     2     4    core     -
          V      7  23   2  p  1/2     -36.128776
          V      7  23   2  p  3/2     -35.608489     6    10    core     -
          V      7  23   3  s  1/2      -3.948348     2    12    core     -
          V      7  23   3  p  1/2      -2.091367
          V      7  23   3  p  3/2      -2.029840     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212872     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059065     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747153
          Cr     8  24   2  p  3/2     -40.113570     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498058     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467345
          Cr     8  24   3  p  3/2      -2.390583     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39285338      -345271.951    -0.997
   1   1s1/2  1/2  -1   2    -109.39277562       345272.084     0.997
                                                      0.132    -0.000

   1   2s1/2 -1/2  -1  12      -6.75417543       -23341.659    -1.000
   1   2s1/2  1/2  -1   3      -6.75408295        23341.649     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96508220        -3544.946    -1.000
   1   2p3/2 -1/2  -2   4      -3.96504471        -1185.098    -0.330
   1   2p1/2 -1/2   1   5      -3.99734043        -6003.556     0.330
   1   2p3/2  1/2  -2   3      -3.96500731         1178.237     0.336
   1   2p1/2  1/2   1   3      -3.99737781         6010.403    -0.336
   1   2p3/2  3/2  -2   3      -3.96496999         3544.960     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.123
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63191405     -1761354.243    -0.992
   2   1s1/2  1/2  -1   2    -355.63190377      1761354.222     0.992
                                                     -0.021    -0.000

   2   2s1/2 -1/2  -1   8     -38.14348837      -154128.466    -0.999
   2   2s1/2  1/2  -1   3     -38.14313028       154130.370     0.999
                                                      1.904    -0.000

   2   2p3/2 -3/2  -2  10     -31.27623392       -25846.094    -0.998
   2   2p3/2 -1/2  -2   3     -31.27613898        -8620.281    -0.332
   2   2p1/2 -1/2   1   5     -31.69904163       -45063.028     0.331
   2   2p3/2  1/2  -2   3     -31.27604407         8610.566     0.333
   2   2p1/2  1/2   1   3     -31.69913472        45072.414    -0.333
   2   2p3/2  3/2  -2   3     -31.27594921        25846.419     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37891210       -21234.112    -1.000
   2   3s1/2  1/2  -1   3      -3.37786228        21233.923     1.000
                                                     -0.189     0.000

   2   3p3/2 -3/2  -2  14      -1.64633120        -2969.294    -1.000
   2   3p3/2 -1/2  -2   4      -1.64597889        -1008.359    -0.314
   2   3p1/2 -1/2   1   5      -1.69379611        -5173.447     0.314
   2   3p3/2  1/2  -2   3      -1.64563170          972.287     0.352
   2   3p1/2  1/2   1   3      -1.69414369         5209.563    -0.352
   2   3p3/2  3/2  -2   3      -1.64528942         2969.241     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.681
                                      (S)             1.694
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000799

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03871255     -2023732.097    -0.991
   3   1s1/2  1/2  -1   2    -392.03868972      2023732.226     0.991
                                                      0.129    -0.000

   3   2s1/2 -1/2  -1   7     -42.99528267      -180154.253    -0.998
   3   2s1/2  1/2  -1   3     -42.99424357       180159.865     0.998
                                                      5.612    -0.000

   3   2p3/2 -3/2  -2   9     -35.59917140       -30275.382    -0.998
   3   2p3/2 -1/2  -2   3     -35.59889671       -10105.366    -0.331
   3   2p1/2 -1/2   1   5     -36.11891307       -53000.123     0.330
   3   2p3/2  1/2  -2   3     -35.59862230        10078.601     0.334
   3   2p1/2  1/2   1   3     -36.11918192        53025.924    -0.333
   3   2p3/2  3/2  -2   3     -35.59834817        30276.333     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94167214       -25397.899    -1.000
   3   3s1/2  1/2  -1   3      -3.93896785        25396.282     1.000
                                                     -1.618     0.000

   3   3p3/2 -3/2  -2  14      -2.02365603        -3601.554    -1.000
   3   3p3/2 -1/2  -2   4      -2.02274536        -1246.937    -0.294
   3   3p1/2 -1/2   1   5      -2.08338404        -6279.103     0.294
   3   3p3/2  1/2  -2   4      -2.02186131         1159.473     0.371
   3   3p1/2  1/2   1   4      -2.08427046         6366.930    -0.371
   3   3p3/2  3/2  -2   3      -2.02100168         3601.181     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.101
                                      (S)             4.123
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000803

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20657127     -2312158.584    -0.990
   4   1s1/2  1/2  -1   2    -430.20658399      2312157.260     0.990
                                                     -1.324     0.000

   4   2s1/2 -1/2  -1   7     -48.04914024      -209129.027    -0.998
   4   2s1/2  1/2  -1   3     -48.05730792       209083.321     0.998
                                                    -45.707     0.000

   4   2p3/2 -3/2  -2   9     -40.10449883       -35189.733    -0.998
   4   2p3/2 -1/2  -2   4     -40.10661450       -11630.940    -0.341
   4   2p1/2 -1/2   1   5     -40.74232772       -61975.716     0.340
   4   2p3/2  1/2  -2   3     -40.10874400        11829.249     0.324
   4   2p1/2  1/2   1   3     -40.74024567        61785.240    -0.323
   4   2p3/2  3/2  -2   3     -40.11088762        35182.016     0.998
                                                      0.117     0.000

   4   3s1/2 -1/2  -1  11      -4.48335521       -29933.640    -1.000
   4   3s1/2  1/2  -1   3      -4.50251642        29953.810     1.000
                                                     20.170    -0.000

   4   3p3/2 -3/2  -2  14      -2.37644418        -4283.085    -1.000
   4   3p3/2 -1/2  -2   4      -2.38172587        -1230.106    -0.521
   4   3p1/2 -1/2   1   5      -2.46651558        -7764.571     0.521
   4   3p3/2  1/2  -2   4      -2.38777097         1827.859     0.095
   4   3p1/2  1/2   1   4      -2.46044146         7162.268    -0.095
   4   3p3/2  3/2  -2   3      -2.39505353         4287.640     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -26.740
                                      (S)           -26.861
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001997

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40219762      -345273.387    -0.997
   5   1s1/2  1/2  -1   2    -109.40212192       345273.508     0.997
                                                      0.121    -0.000

   5   2s1/2 -1/2  -1  12      -6.76107966       -23346.854    -1.000
   5   2s1/2  1/2  -1   3      -6.76099042        23346.842     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.97205399        -3546.189    -1.000
   5   2p3/2 -1/2  -2   4      -3.97201791        -1185.383    -0.330
   5   2p1/2 -1/2   1   5      -4.00432719        -6005.768     0.330
   5   2p3/2  1/2  -2   3      -3.97198190         1178.778     0.336
   5   2p1/2  1/2   1   3      -4.00436319         6012.360    -0.336
   5   2p3/2  3/2  -2   3      -3.97194597         3546.202     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:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64165236     -1761353.531    -0.992
   6   1s1/2  1/2  -1   2    -355.64164077      1761353.536     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15411772      -154127.822    -0.999
   6   2s1/2  1/2  -1   3     -38.15368740       154130.115     0.999
                                                      2.292    -0.000

   6   2p3/2 -3/2  -2  10     -31.28676668       -25845.834    -0.998
   6   2p3/2 -1/2  -2   3     -31.28665237        -8621.198    -0.332
   6   2p1/2 -1/2   1   5     -31.70953137       -45061.664     0.331
   6   2p3/2  1/2  -2   3     -31.28653813         8609.503     0.333
   6   2p1/2  1/2   1   3     -31.70964343        45072.963    -0.333
   6   2p3/2  3/2  -2   3     -31.28642395        25846.225     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38705399       -21248.324    -1.000
   6   3s1/2  1/2  -1   3      -3.38579032        21248.091     1.000
                                                     -0.233     0.000

   6   3p3/2 -3/2  -2  14      -1.65373627        -2972.558    -1.000
   6   3p3/2 -1/2  -2   4      -1.65331094        -1013.368    -0.310
   6   3p1/2 -1/2   1   5      -1.70112854        -5175.074     0.310
   6   3p3/2  1/2  -2   4      -1.65289305          969.956     0.356
   6   3p1/2  1/2   1   4      -1.70154690         5218.540    -0.356
   6   3p3/2  3/2  -2   3      -1.65248222         2972.493     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.049
                                      (S)             2.064
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000910

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04825718     -2023732.241    -0.991
   7   1s1/2  1/2  -1   2    -392.04823389      2023732.399     0.991
                                                      0.158    -0.000

   7   2s1/2 -1/2  -1   7     -43.00510904      -180153.992    -0.998
   7   2s1/2  1/2  -1   3     -43.00393027       180160.371     0.998
                                                      6.379    -0.000

   7   2p3/2 -3/2  -2   9     -35.60895594       -30275.281    -0.998
   7   2p3/2 -1/2  -2   3     -35.60864444       -10107.153    -0.331
   7   2p1/2 -1/2   1   5     -36.12862374       -52998.319     0.330
   7   2p3/2  1/2  -2   3     -35.60833331        10076.807     0.334
   7   2p1/2  1/2   1   3     -36.12892855        53027.570    -0.333
   7   2p3/2  3/2  -2   3     -35.60802254        30276.361     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94987922       -25408.889    -1.000
   7   3s1/2  1/2  -1   3      -3.94681601        25407.015     1.000
                                                     -1.874     0.000

   7   3p3/2 -3/2  -2  14      -2.03134209        -3604.220    -1.000
   7   3p3/2 -1/2  -2   4      -2.03030718        -1254.368    -0.289
   7   3p1/2 -1/2   1   5      -2.09089756        -6277.005     0.289
   7   3p3/2  1/2  -2   4      -2.02930655         1155.339     0.376
   7   3p1/2  1/2   1   4      -2.09190095         6376.456    -0.375
   7   3p3/2  3/2  -2   3      -2.02833700         3603.787     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.639
                                      (S)             4.663
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000838

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21285925     -2312159.939    -0.990
   8   1s1/2  1/2  -1   2    -430.21288462      2312158.360     0.990
                                                     -1.579     0.000

   8   2s1/2 -1/2  -1   7     -48.05424308      -209133.805    -0.998
   8   2s1/2  1/2  -1   3     -48.06388664       209079.944     0.998
                                                    -53.861     0.000

   8   2p3/2 -3/2  -2   9     -40.10979641       -35190.591    -0.998
   8   2p3/2 -1/2  -2   4     -40.11229272       -11613.596    -0.343
   8   2p1/2 -1/2   1   5     -40.74840239       -61992.715     0.342
   8   2p3/2  1/2  -2   3     -40.11480832        11847.869     0.322
   8   2p1/2  1/2   1   3     -40.74594271        61767.674    -0.321
   8   2p3/2  3/2  -2   3     -40.11734364        35181.497     0.998
                                                      0.138     0.000

   8   3s1/2 -1/2  -1  11      -4.48674647       -29937.594    -1.000
   8   3s1/2  1/2  -1   3      -4.50936931        29961.160     1.000
                                                     23.566    -0.000

   8   3p3/2 -3/2  -2  14      -2.37959344        -4284.206    -1.000
   8   3p3/2 -1/2  -2   4      -2.38565736        -1211.877    -0.549
   8   3p1/2 -1/2   1   5      -2.47228881        -7786.227     0.549
   8   3p3/2  1/2  -2   4      -2.39272721         1922.866     0.049
   8   3p1/2  1/2   1   4      -2.46518507         7069.921    -0.049
   8   3p3/2  3/2  -2   3      -2.40157363         4289.526     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -31.734
                                      (S)           -31.875
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002171


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317998142
                  INT       -0.0317998142     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002996982
                  INT       -0.0002996982     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035644
                  INT        0.0000035644     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359919612
                  INT       -0.0359919612     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008366462
                  INT       -0.0008366462     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001557981
                  INT       -0.0001557981     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140573397
                  INT       -0.0140573397     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025919078
                  INT       -0.0025919078     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000559067
                  INT       -0.0000559067     RAT   1.0000000000
 IT   4  charge   DNS        0.0059036960
                  INT        0.0059036960     RAT   1.0000000000
 IT   4  spin     DNS        0.0006109430
                  INT        0.0006109430     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000089416
                  INT        0.0000089416     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322571476
                  INT       -0.0322571476     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002276576
                  INT       -0.0002276576     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000039229
                  INT       -0.0000039229     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444838535
                  INT       -0.0444838535     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013858115
                  INT       -0.0013858115     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000966628
                  INT       -0.0000966628     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305261456
                  INT       -0.0305261456     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030084994
                  INT       -0.0030084994     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000348750
                  INT       -0.0000348750     RAT   1.0000000000
 IT   8  charge   DNS       -0.0103120685
                  INT       -0.0103120685     RAT   1.0000000000
 IT   8  spin     DNS        0.0033120209
                  INT        0.0033120209     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001860210
                  INT       -0.0001860210     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0013583929
 <SCF>:     TOTDOSEF    33.2545511651  TOTDOSEFX   33.2545511651

 <CHRDNS>:  TOTNOS       9.0013583929  DQ           0.0013583929
 <CHRDNS>:  TOTDOS      33.2545511651  TOTDOSX     33.2545511651


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00135839 els.
 E_F CORRECTION     -0.00004085
 NEW FERMI ENERGY    0.69808665


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1760   1.0498    0.0015  -0.0012  -0.00000  0.00000    -3.26 s      0.12
  p    1.7316   1.5381   -0.0262  -0.0049   0.00098  0.00001     0.03 ns     0.00
  d    1.7177   0.3342   -0.0108   0.0011  -0.00415 -0.00007    -0.01 cor    0.12
  f    0.3846   0.0601   -0.0067   0.0004  -0.00098  0.00001   -0.01
 sum   4.0099   2.9822   -0.0422  -0.0046  -0.00414 -0.00005    -3.26 v+c   -3.13
 E_band         1.28445245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2144   0.5616   -0.0014  -0.0013   0.00000  0.00000    -6.51 s      1.69
  p    2.7838   0.6775   -0.1045  -0.0006   0.00134 -0.00004    -0.04 ns    -0.01
  d   15.9138   2.5992   -0.3299  -0.0185   0.01973 -0.00067    -0.09 cor    1.68
  f    0.4070   0.0668   -0.0071   0.0004  -0.00094  0.00001   -0.01
 sum  19.3190   3.9051   -0.4429  -0.0200   0.02013 -0.00070    -6.65 v+c   -4.97
 E_band         2.19896902 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2098   0.6037   -0.0009  -0.0016   0.00000  0.00000    -8.22 s      4.12
  p    2.6315   0.7418   -0.0955  -0.0017   0.00143 -0.00003    -0.01 ns    -0.02
  d   18.6785   3.5892   -0.1989  -0.0470   0.02506  0.00013     0.19 cor    4.10
  f    0.3911   0.0636   -0.0069   0.0004  -0.00092  0.00001   -0.01
 sum  21.9109   4.9984   -0.3022  -0.0499   0.02558  0.00011    -8.05 v+c   -3.95
 E_band         2.84816315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.6357   -0.0016   0.0015   0.00000 -0.00000    10.29 s    -26.86
  p    2.5853   0.7806   -0.1019   0.0031   0.00164 -0.00006    -0.11 ns     0.12
  d   19.2021   4.6024   -0.8886   0.1945   0.11425 -0.00224    -1.65 cor  -26.74
  f    0.3763   0.0608   -0.0059   0.0005  -0.00087  0.00001   -0.01
 sum  22.3744   6.0794   -0.9980   0.1996   0.11503 -0.00229     8.53 v+c  -18.21
 E_band         3.48956059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2248   1.0449    0.0026  -0.0012  -0.00000  0.00000    -3.24 s      0.11
  p    1.6946   1.5401   -0.0230  -0.0046   0.00078  0.00001     0.02 ns     0.00
  d    1.9330   0.3540   -0.0303   0.0012  -0.00467 -0.00009    -0.01 cor    0.11
  f    0.3771   0.0614   -0.0096   0.0004  -0.00103  0.00000   -0.01
 sum   4.2295   3.0004   -0.0603  -0.0041  -0.00491 -0.00008    -3.23 v+c   -3.12
 E_band         1.27500903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2366   0.5563   -0.0009  -0.0012   0.00000  0.00000    -6.11 s      2.06
  p    2.5100   0.7050   -0.0874  -0.0009   0.00114 -0.00002    -0.02 ns    -0.01
  d   13.7701   2.5940   -0.2542  -0.0211   0.01393 -0.00046    -0.04 cor    2.05
  f    0.4088   0.0678   -0.0102   0.0004  -0.00106  0.00000   -0.01
 sum  16.9256   3.9231   -0.3528  -0.0229   0.01401 -0.00048    -6.17 v+c   -4.12
 E_band         2.17663790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2356   0.5976   -0.0005  -0.0016   0.00000  0.00000    -7.93 s      4.66
  p    2.3904   0.7661   -0.0792  -0.0019   0.00114 -0.00001     0.00 ns    -0.02
  d   18.0870   3.5869   -0.1460  -0.0512   0.01435  0.00023     0.23 cor    4.64
  f    0.3924   0.0647   -0.0099   0.0004  -0.00103  0.00000   -0.01
 sum  21.1053   5.0152   -0.2356  -0.0544   0.01447  0.00022    -7.70 v+c   -3.06
 E_band         2.82249875 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2395   0.6277   -0.0011   0.0021   0.00000 -0.00000    13.53 s    -31.87
  p    2.3650   0.8008   -0.0862   0.0037   0.00134 -0.00006    -0.10 ns     0.14
  d   20.9708   4.6060   -0.3720   0.2588   0.13083 -0.00341    -2.38 cor  -31.73
  f    0.3769   0.0618   -0.0088   0.0005  -0.00097  0.00001   -0.01
 sum  23.9523   6.0963   -0.4682   0.2652   0.13120 -0.00346    11.05 v+c  -20.68
 E_band         3.46984244 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2546   9.0000             0.0764           -0.00166
 E_band         4.89024303 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982201267329465     
 <SCF>:   QEL    21.905137265779999     
 <SCF>:   QEL    22.998435967262854     
 <SCF>:   QEL    24.079404875730937     
 <SCF>:   QEL    13.000428320112269     
 <SCF>:   QEL    21.923055485197125     
 <SCF>:   QEL    23.015187562251999     
 <SCF>:   QEL    24.096283206656238     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98220  -0.01780  -0.00000    1  -0.00303   0.00212
       2   721  22  21.90514  -0.09486   0.00000    1  -0.00303   0.00212
       3   721  23  22.99844  -0.00156   0.00000    1  -0.00303   0.00212
       4   721  24  24.07940   0.07940  -0.00000    1  -0.00303   0.00212
       5   721  13  13.00043   0.00043   0.00000    2   0.00303  -0.00212
       6   721  22  21.92306  -0.07694  -0.00000    2   0.00303  -0.00212
       7   721  23  23.01519   0.01519   0.00000    2   0.00303  -0.00212
       8   721  24  24.09628   0.09628   0.00000    2   0.00303  -0.00212

     total energy       -3090.29873948

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750635
 *******************************************************************************

     rms-error for type  1:  V =  5.4089D-03     B =  3.9887D-04
     rms-error for type  2:  V =  7.1596D-03     B =  6.8794D-04
     rms-error for type  3:  V =  9.0295D-03     B =  1.1013D-03
     rms-error for type  4:  V =  7.4399D-03     B =  1.1785D-02
     rms-error for type  5:  V =  3.6259D-03     B =  5.3596D-04
     rms-error for type  6:  V =  4.2124D-03     B =  5.5015D-04
     rms-error for type  7:  V =  4.5905D-03     B =  9.1614D-04
     rms-error for type  8:  V =  9.7725D-03     B =  9.7786D-03
     iter.  20     average:  V =  9.7725D-03     B =  1.1785D-02

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  20 ERR 0.977E-02 0.118E-01 EF  0.69809 -0.00004 D  33.255 M   0.0764  -0.0017
     ETOT      -3090.29873948    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392792     2     2    core     -
          Al     1  13   2  s  1/2      -6.754685     2     4    core     -
          Al     1  13   2  p  1/2      -3.997848
          Al     1  13   2  p  3/2      -3.965516     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630917     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142747     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698465
          Ti     2  22   2  p  3/2     -31.275473     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378384     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693977
          Ti     2  22   3  p  3/2      -1.645825     6    18    core     -

          V      3  23   1  s  1/2    -392.037698     2     2    core     -
          V      3  23   2  s  1/2     -42.994148     2     4    core     -
          V      3  23   2  p  1/2     -36.118373
          V      3  23   2  p  3/2     -35.598090     6    10    core     -
          V      3  23   3  s  1/2      -3.940313     2    12    core     -
          V      3  23   3  p  1/2      -2.083811
          V      3  23   3  p  3/2      -2.022343     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205252     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052331     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740313
          Cr     4  24   2  p  3/2     -40.106739     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492984     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462536
          Cr     4  24   3  p  3/2      -2.385812     6    18    core     -

          Al     5  13   1  s  1/2    -109.402521     2     2    core     -
          Al     5  13   2  s  1/2      -6.761887     2     4    core     -
          Al     5  13   2  p  1/2      -4.005135
          Al     5  13   2  p  3/2      -3.972791     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640836     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153485     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709115
          Ti     6  22   2  p  3/2     -31.286126     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386467     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701381
          Ti     6  22   3  p  3/2      -1.653162     6    18    core     -

          V      7  23   1  s  1/2    -392.047429     2     2    core     -
          V      7  23   2  s  1/2     -43.004053     2     4    core     -
          V      7  23   2  p  1/2     -36.128256
          V      7  23   2  p  3/2     -35.607973     6    10    core     -
          V      7  23   3  s  1/2      -3.948375     2    12    core     -
          V      7  23   3  p  1/2      -2.091404
          V      7  23   3  p  3/2      -2.029880     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211701     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058299     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746325
          Cr     8  24   2  p  3/2     -40.112747     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498136     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467427
          Cr     8  24   3  p  3/2      -2.390670     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39283020      -345271.937    -0.997
   1   1s1/2  1/2  -1   2    -109.39275464       345272.067     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.75473000       -23341.254    -1.000
   1   2s1/2  1/2  -1   3      -6.75464013        23341.246     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96557091        -3544.844    -1.000
   1   2p3/2 -1/2  -2   4      -3.96553444        -1184.970    -0.330
   1   2p1/2 -1/2   1   5      -3.99783007        -6003.475     0.330
   1   2p3/2  1/2  -2   3      -3.96549806         1178.296     0.336
   1   2p1/2  1/2   1   3      -3.99786644         6010.136    -0.336
   1   2p3/2  3/2  -2   3      -3.96546175         3544.858     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.122
                                      (S)             0.121
  *********************************************************


          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    -355.63092186     -1761353.906    -0.992
   2   1s1/2  1/2  -1   2    -355.63091178      1761353.889     0.992
                                                     -0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.14292953      -154127.487    -0.999
   2   2s1/2  1/2  -1   3     -38.14256372       154129.435     0.999
                                                      1.948    -0.000

   2   2p3/2 -3/2  -2  10     -31.27561808       -25845.875    -0.998
   2   2p3/2 -1/2  -2   3     -31.27552109        -8620.314    -0.332
   2   2p1/2 -1/2   1   5     -31.69841781       -45062.554     0.331
   2   2p3/2  1/2  -2   3     -31.27542415         8610.390     0.333
   2   2p1/2  1/2   1   3     -31.69851291        45072.142    -0.333
   2   2p3/2  3/2  -2   3     -31.27532724        25846.208     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37892113       -21233.129    -1.000
   2   3s1/2  1/2  -1   3      -3.37784758        21232.935     1.000
                                                     -0.193     0.000

   2   3p3/2 -3/2  -2  14      -1.64635782        -2969.112    -1.000
   2   3p3/2 -1/2  -2   4      -1.64599740        -1008.734    -0.313
   2   3p1/2 -1/2   1   5      -1.69380411        -5172.690     0.313
   2   3p3/2  1/2  -2   3      -1.64564233          971.842     0.353
   2   3p1/2  1/2   1   3      -1.69415957         5209.627    -0.353
   2   3p3/2  3/2  -2   3      -1.64529238         2969.058     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.725
                                      (S)             1.738
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000823

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03770874     -2023731.829    -0.991
   3   1s1/2  1/2  -1   2    -392.03768657      2023731.965     0.991
                                                      0.136    -0.000

   3   2s1/2 -1/2  -1   7     -42.99468813      -180153.171    -0.998
   3   2s1/2  1/2  -1   3     -42.99360710       180159.020     0.998
                                                      5.849    -0.000

   3   2p3/2 -3/2  -2   9     -35.59851807       -30275.150    -0.998
   3   2p3/2 -1/2  -2   3     -35.59823243       -10105.830    -0.331
   3   2p1/2 -1/2   1   5     -36.11823401       -52999.240     0.330
   3   2p3/2  1/2  -2   3     -35.59794710        10078.001     0.334
   3   2p1/2  1/2   1   3     -36.11851355        53026.066    -0.333
   3   2p3/2  3/2  -2   3     -35.59766207        30276.140     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94171925       -25396.660    -1.000
   3   3s1/2  1/2  -1   3      -3.93890616        25394.961     1.000
                                                     -1.699     0.000

   3   3p3/2 -3/2  -2  14      -2.02372310        -3601.320    -1.000
   3   3p3/2 -1/2  -2   4      -2.02277490        -1248.834    -0.292
   3   3p1/2 -1/2   1   5      -2.08337811        -6276.691     0.292
   3   3p3/2  1/2  -2   4      -2.02185554         1157.863     0.372
   3   3p1/2  1/2   1   4      -2.08429996         6368.043    -0.372
   3   3p3/2  3/2  -2   3      -2.02096255         3600.929     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.263
                                      (S)             4.286
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000834

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20524814     -2312158.080    -0.990
   4   1s1/2  1/2  -1   2    -430.20525611      2312156.857     0.990
                                                     -1.224     0.000

   4   2s1/2 -1/2  -1   7     -48.04852401      -209126.190    -0.998
   4   2s1/2  1/2  -1   3     -48.05613844       209083.539     0.998
                                                    -42.651     0.000

   4   2p3/2 -3/2  -2   9     -40.10376161       -35189.207    -0.998
   4   2p3/2 -1/2  -2   4     -40.10573428       -11637.402    -0.341
   4   2p1/2 -1/2   1   5     -40.74129537       -61968.965     0.340
   4   2p3/2  1/2  -2   3     -40.10771898        11822.223     0.324
   4   2p1/2  1/2   1   3     -40.73935495        61791.453    -0.323
   4   2p3/2  3/2  -2   3     -40.10971593        35182.007     0.998
                                                      0.109     0.000

   4   3s1/2 -1/2  -1  11      -4.48406018       -29932.408    -1.000
   4   3s1/2  1/2  -1   3      -4.50190709        29951.386     1.000
                                                     18.978    -0.000

   4   3p3/2 -3/2  -2  14      -2.37714908        -4282.899    -1.000
   4   3p3/2 -1/2  -2   4      -2.38212070        -1238.304    -0.510
   4   3p1/2 -1/2   1   5      -2.46624177        -7755.560     0.510
   4   3p3/2  1/2  -2   4      -2.38776835         1793.454     0.113
   4   3p1/2  1/2   1   4      -2.46056682         7196.127    -0.113
   4   3p3/2  3/2  -2   3      -2.39447644         4287.185     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -24.785
                                      (S)           -24.897
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001854

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40255713      -345273.429    -0.997
   5   1s1/2  1/2  -1   2    -109.40248394       345273.547     0.997
                                                      0.118    -0.000

   5   2s1/2 -1/2  -1  12      -6.76193020       -23346.573    -1.000
   5   2s1/2  1/2  -1   3      -6.76184384        23346.563     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97284321        -3546.117    -1.000
   5   2p3/2 -1/2  -2   4      -3.97280825        -1185.255    -0.330
   5   2p1/2 -1/2   1   5      -4.00511785        -6005.748     0.330
   5   2p3/2  1/2  -2   3      -3.97277336         1178.856     0.336
   5   2p1/2  1/2   1   3      -4.00515272         6012.134    -0.336
   5   2p3/2  3/2  -2   3      -3.97273855         3546.130     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (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    -355.64084139     -1761353.242    -0.992
   6   1s1/2  1/2  -1   2    -355.64083020      1761353.250     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15370246      -154126.965    -0.999
   6   2s1/2  1/2  -1   3     -38.15326791       154129.284     0.999
                                                      2.319    -0.000

   6   2p3/2 -3/2  -2  10     -31.28629936       -25845.638    -0.998
   6   2p3/2 -1/2  -2   3     -31.28618396        -8621.189    -0.332
   6   2p1/2 -1/2   1   5     -31.70905835       -45061.274     0.331
   6   2p3/2  1/2  -2   3     -31.28606862         8609.382     0.333
   6   2p1/2  1/2   1   3     -31.70917149        45072.681    -0.333
   6   2p3/2  3/2  -2   3     -31.28595334        25846.034     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38710518       -21247.605    -1.000
   6   3s1/2  1/2  -1   3      -3.38582806        21247.368     1.000
                                                     -0.236     0.000

   6   3p3/2 -3/2  -2  14      -1.65379605        -2972.433    -1.000
   6   3p3/2 -1/2  -2   4      -1.65336606        -1013.578    -0.310
   6   3p1/2 -1/2   1   5      -1.70117738        -5174.602     0.309
   6   3p3/2  1/2  -2   4      -1.65294368          969.698     0.356
   6   3p1/2  1/2   1   4      -1.70160023         5218.536    -0.356
   6   3p3/2  3/2  -2   3      -1.65252851         2972.368     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.075
                                      (S)             2.091
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000926

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04744000     -2023732.020    -0.991
   7   1s1/2  1/2  -1   2    -392.04741759      2023732.184     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.00466146      -180153.052    -0.998
   7   2s1/2  1/2  -1   3     -43.00344366       180159.653     0.998
                                                      6.602    -0.000

   7   2p3/2 -3/2  -2   9     -35.60845525       -30275.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.60813360       -10107.587    -0.331
   7   2p1/2 -1/2   1   5     -36.12809936       -52997.517     0.330
   7   2p3/2  1/2  -2   3     -35.60781233        10076.254     0.334
   7   2p1/2  1/2   1   3     -36.12841408        53027.718    -0.333
   7   2p3/2  3/2  -2   3     -35.60749146        30276.193     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94995742       -25407.959    -1.000
   7   3s1/2  1/2  -1   3      -3.94679323        25406.005     1.000
                                                     -1.954     0.000

   7   3p3/2 -3/2  -2  14      -2.03143163        -3604.053    -1.000
   7   3p3/2 -1/2  -2   4      -2.03036166        -1256.169    -0.287
   7   3p1/2 -1/2   1   5      -2.09092054        -6274.826     0.287
   7   3p3/2  1/2  -2   4      -2.02932832         1153.889     0.377
   7   3p1/2  1/2   1   4      -2.09195674         6377.547    -0.377
   7   3p3/2  3/2  -2   3      -2.02832808         3603.602     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.787
                                      (S)             4.812
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000865

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21169033     -2312159.477    -0.990
   8   1s1/2  1/2  -1   2    -430.21171152      2312157.980     0.990
                                                     -1.497     0.000

   8   2s1/2 -1/2  -1   7     -48.05369721      -209131.396    -0.998
   8   2s1/2  1/2  -1   3     -48.06290114       209079.956     0.998
                                                    -51.440     0.000

   8   2p3/2 -3/2  -2   9     -40.10914602       -35190.140    -0.998
   8   2p3/2 -1/2  -2   4     -40.11152892       -11618.693    -0.343
   8   2p1/2 -1/2   1   5     -40.74751635       -61987.316     0.342
   8   2p3/2  1/2  -2   3     -40.11392937        11842.241     0.323
   8   2p1/2  1/2   1   3     -40.74516930        61772.585    -0.322
   8   2p3/2  3/2  -2   3     -40.11634778        35181.455     0.998
                                                      0.131     0.000

   8   3s1/2 -1/2  -1  11      -4.48734769       -29936.511    -1.000
   8   3s1/2  1/2  -1   3      -4.50892403        29959.162     1.000
                                                     22.651    -0.000

   8   3p3/2 -3/2  -2  14      -2.38019144        -4284.050    -1.000
   8   3p3/2 -1/2  -2   4      -2.38602326        -1217.006    -0.541
   8   3p1/2 -1/2   1   5      -2.47209163        -7780.444     0.541
   8   3p3/2  1/2  -2   4      -2.39278574         1893.459     0.063
   8   3p1/2  1/2   1   4      -2.46529658         7098.880    -0.063
   8   3p3/2  3/2  -2   3      -2.40114981         4289.164     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -30.153
                                      (S)           -30.286
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002067


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317969633
                  INT       -0.0317969633     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002810006
                  INT       -0.0002810006     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000031380
                  INT        0.0000031380     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359546038
                  INT       -0.0359546038     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008284534
                  INT       -0.0008284534     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001451485
                  INT       -0.0001451485     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140249846
                  INT       -0.0140249846     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025335504
                  INT       -0.0025335504     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000476436
                  INT       -0.0000476436     RAT   1.0000000000
 IT   4  charge   DNS        0.0059705848
                  INT        0.0059705848     RAT   1.0000000000
 IT   4  spin     DNS        0.0005104539
                  INT        0.0005104539     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000102863
                  INT        0.0000102863     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322558218
                  INT       -0.0322558218     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002151423
                  INT       -0.0002151423     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000039443
                  INT       -0.0000039443     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444538582
                  INT       -0.0444538582     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013284751
                  INT       -0.0013284751     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000888736
                  INT       -0.0000888736     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305078704
                  INT       -0.0305078704     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028665864
                  INT       -0.0028665864     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000292545
                  INT       -0.0000292545     RAT   1.0000000000
 IT   8  charge   DNS       -0.0102843420
                  INT       -0.0102843420     RAT   1.0000000000
 IT   8  spin     DNS        0.0032524711
                  INT        0.0032524711     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001768828
                  INT       -0.0001768828     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0022518948
 <SCF>:     TOTDOSEF    33.2418153705  TOTDOSEFX   33.2418153705

 <CHRDNS>:  TOTNOS       9.0022518948  DQ           0.0022518948
 <CHRDNS>:  TOTDOS      33.2418153705  TOTDOSX     33.2418153705


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00225189 els.
 E_F CORRECTION     -0.00006774
 NEW FERMI ENERGY    0.69801890


  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    0.1759   1.0498    0.0015  -0.0011  -0.00000  0.00000    -3.03 s      0.12
  p    1.7314   1.5379   -0.0232  -0.0046   0.00093  0.00001     0.02 ns     0.00
  d    1.7173   0.3341   -0.0098   0.0010  -0.00392 -0.00006    -0.01 cor    0.12
  f    0.3845   0.0601   -0.0062   0.0004  -0.00093  0.00001   -0.01
 sum   4.0091   2.9819   -0.0377  -0.0043  -0.00392 -0.00005    -3.02 v+c   -2.90
 E_band         1.28421946 [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    0.2143   0.5616   -0.0012  -0.0013   0.00000  0.00000    -6.18 s      1.74
  p    2.7831   0.6775   -0.0967  -0.0007   0.00127 -0.00004    -0.04 ns    -0.01
  d   15.9112   2.5992   -0.3126  -0.0182   0.01914 -0.00061    -0.08 cor    1.72
  f    0.4069   0.0669   -0.0065   0.0004  -0.00089  0.00001   -0.01
 sum  19.3155   3.9053   -0.4170  -0.0197   0.01952 -0.00064    -6.30 v+c   -4.58
 E_band         2.19878758 [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    0.2098   0.6038   -0.0007  -0.0016   0.00000  0.00000    -7.95 s      4.29
  p    2.6305   0.7419   -0.0879  -0.0018   0.00136 -0.00003    -0.01 ns    -0.02
  d   18.6699   3.5894   -0.1797  -0.0469   0.02319  0.00018     0.20 cor    4.26
  f    0.3911   0.0637   -0.0063   0.0004  -0.00088  0.00001   -0.01
 sum  21.9012   4.9987   -0.2747  -0.0499   0.02367  0.00016    -7.76 v+c   -3.50
 E_band         2.84797866 [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    0.2106   0.6356   -0.0014   0.0014   0.00000 -0.00000     9.46 s    -24.90
  p    2.5847   0.7804   -0.0939   0.0027   0.00155 -0.00006    -0.10 ns     0.11
  d   19.1900   4.6026   -0.8211   0.1806   0.10681 -0.00208    -1.53 cor  -24.79
  f    0.3762   0.0608   -0.0054   0.0005  -0.00082  0.00001   -0.01
 sum  22.3615   6.0794   -0.9219   0.1852   0.10754 -0.00213     7.83 v+c  -16.96
 E_band         3.48937152 [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    0.2247   1.0450    0.0025  -0.0011  -0.00000  0.00000    -2.96 s      0.11
  p    1.6939   1.5403   -0.0202  -0.0043   0.00073  0.00001     0.02 ns     0.00
  d    1.9332   0.3540   -0.0285   0.0011  -0.00434 -0.00009    -0.01 cor    0.11
  f    0.3770   0.0614   -0.0089   0.0004  -0.00096  0.00000   -0.00
 sum   4.2288   3.0007   -0.0551  -0.0040  -0.00457 -0.00008    -2.95 v+c   -2.84
 E_band         1.27492921 [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    0.2365   0.5563   -0.0007  -0.0012   0.00000  0.00000    -5.78 s      2.09
  p    2.5092   0.7050   -0.0803  -0.0010   0.00107 -0.00002    -0.02 ns    -0.02
  d   13.7662   2.5942   -0.2300  -0.0205   0.01307 -0.00041    -0.03 cor    2.08
  f    0.4088   0.0678   -0.0095   0.0003  -0.00099  0.00000   -0.00
 sum  16.9206   3.9232   -0.3205  -0.0223   0.01315 -0.00043    -5.83 v+c   -3.76
 E_band         2.17650330 [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    0.2355   0.5976   -0.0003  -0.0015   0.00000  0.00000    -7.65 s      4.81
  p    2.3895   0.7660   -0.0724  -0.0019   0.00107 -0.00001     0.01 ns    -0.03
  d   18.0789   3.5869   -0.1249  -0.0507   0.01289  0.00027     0.24 cor    4.79
  f    0.3923   0.0647   -0.0093   0.0003  -0.00096  0.00000   -0.00
 sum  21.0961   5.0152   -0.2068  -0.0539   0.01300  0.00026    -7.41 v+c   -2.62
 E_band         2.82222264 [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    0.2394   0.6276   -0.0009   0.0021   0.00000 -0.00000    12.95 s    -30.29
  p    2.3645   0.8006   -0.0792   0.0035   0.00126 -0.00005    -0.10 ns     0.13
  d   20.9627   4.6059   -0.3444   0.2475   0.12491 -0.00325    -2.27 cor  -30.15
  f    0.3768   0.0618   -0.0082   0.0005  -0.00091  0.00001   -0.00
 sum  23.9434   6.0959   -0.4326   0.2535   0.12526 -0.00330    10.58 v+c  -19.58
 E_band         3.46946714 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2418   9.0000             0.0703           -0.00152
 E_band         4.88982124 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981905304323925     
 <SCF>:   QEL    21.905254909527706     
 <SCF>:   QEL    22.998728490675507     
 <SCF>:   QEL    24.079387955308661     
 <SCF>:   QEL    13.000740284302481     
 <SCF>:   QEL    21.923193015292348     
 <SCF>:   QEL    23.015236523671518     
 <SCF>:   QEL    24.095867377910409     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98191  -0.01809  -0.00000    1  -0.00304   0.00213
       2   721  22  21.90525  -0.09475   0.00000    1  -0.00304   0.00213
       3   721  23  22.99873  -0.00127  -0.00000    1  -0.00304   0.00213
       4   721  24  24.07939   0.07939  -0.00000    1  -0.00304   0.00213
       5   721  13  13.00074   0.00074  -0.00000    2   0.00304  -0.00213
       6   721  22  21.92319  -0.07681   0.00000    2   0.00304  -0.00213
       7   721  23  23.01524   0.01524   0.00000    2   0.00304  -0.00213
       8   721  24  24.09587   0.09587   0.00000    2   0.00304  -0.00213

     total energy       -3090.29875383

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750629
 *******************************************************************************

     rms-error for type  1:  V =  1.5540D-03     B =  4.5092D-04
     rms-error for type  2:  V =  3.9385D-03     B =  5.3113D-04
     rms-error for type  3:  V =  3.5206D-03     B =  7.6201D-04
     rms-error for type  4:  V =  7.0424D-03     B =  1.0620D-02
     rms-error for type  5:  V =  3.7349D-03     B =  5.5337D-04
     rms-error for type  6:  V =  1.9334D-03     B =  4.6701D-04
     rms-error for type  7:  V =  2.9828D-03     B =  5.4129D-04
     rms-error for type  8:  V =  3.2934D-03     B =  8.7783D-03
     iter.  21     average:  V =  7.0424D-03     B =  1.0620D-02

     execution time for last iteration        11.081 sec


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


 *******************************************************************************
  21 ERR 0.704E-02 0.106E-01 EF  0.69802 -0.00007 D  33.242 M   0.0703  -0.0015
     ETOT      -3090.29875383    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392791     2     2    core     -
          Al     1  13   2  s  1/2      -6.754759     2     4    core     -
          Al     1  13   2  p  1/2      -3.997911
          Al     1  13   2  p  3/2      -3.965580     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142571     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698286
          Ti     2  22   2  p  3/2     -31.275293     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378322     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693923
          Ti     2  22   3  p  3/2      -1.645772     6    18    core     -

          V      3  23   1  s  1/2    -392.037612     2     2    core     -
          V      3  23   2  s  1/2     -42.994030     2     4    core     -
          V      3  23   2  p  1/2     -36.118257
          V      3  23   2  p  3/2     -35.597974     6    10    core     -
          V      3  23   3  s  1/2      -3.940268     2    12    core     -
          V      3  23   3  p  1/2      -2.083773
          V      3  23   3  p  3/2      -2.022305     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205388     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052322     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740321
          Cr     4  24   2  p  3/2     -40.106745     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492971     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462525
          Cr     4  24   3  p  3/2      -2.385802     6    18    core     -

          Al     5  13   1  s  1/2    -109.402524     2     2    core     -
          Al     5  13   2  s  1/2      -6.761961     2     4    core     -
          Al     5  13   2  p  1/2      -4.005198
          Al     5  13   2  p  3/2      -3.972854     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640673     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153329     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708956
          Ti     6  22   2  p  3/2     -31.285967     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386412     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701334
          Ti     6  22   3  p  3/2      -1.653116     6    18    core     -

          V      7  23   1  s  1/2    -392.047353     2     2    core     -
          V      7  23   2  s  1/2     -43.003949     2     4    core     -
          V      7  23   2  p  1/2     -36.128154
          V      7  23   2  p  3/2     -35.607870     6    10    core     -
          V      7  23   3  s  1/2      -3.948338     2    12    core     -
          V      7  23   3  p  1/2      -2.091371
          V      7  23   3  p  3/2      -2.029848     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211824     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058287     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746328
          Cr     8  24   2  p  3/2     -40.112749     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498129     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467422
          Cr     8  24   3  p  3/2      -2.390665     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39282786      -345271.977    -0.997
   1   1s1/2  1/2  -1   2    -109.39275384       345272.104     0.997
                                                      0.128    -0.000

   1   2s1/2 -1/2  -1  12      -6.75480330       -23341.178    -1.000
   1   2s1/2  1/2  -1   3      -6.75471524        23341.170     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563312        -3544.826    -1.000
   1   2p3/2 -1/2  -2   4      -3.96559738        -1184.898    -0.330
   1   2p1/2 -1/2   1   5      -3.99789354        -6003.512     0.330
   1   2p3/2  1/2  -2   3      -3.96556171         1178.355     0.336
   1   2p1/2  1/2   1   3      -3.99792919         6010.041    -0.336
   1   2p3/2  3/2  -2   3      -3.96552612         3544.840     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.120
  *********************************************************


          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    -355.63073890     -1761353.951    -0.992
   2   1s1/2  1/2  -1   2    -355.63072891      1761353.936     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.14275367      -154127.415    -0.999
   2   2s1/2  1/2  -1   3     -38.14238737       154129.367     0.999
                                                      1.952    -0.000

   2   2p3/2 -3/2  -2  10     -31.27543910       -25845.862    -0.998
   2   2p3/2 -1/2  -2   3     -31.27534197        -8620.317    -0.332
   2   2p1/2 -1/2   1   5     -31.69823834       -45062.526     0.331
   2   2p3/2  1/2  -2   3     -31.27524489         8610.379     0.333
   2   2p1/2  1/2   1   3     -31.69833357        45072.127    -0.333
   2   2p3/2  3/2  -2   3     -31.27514784        25846.195     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37885990       -21232.794    -1.000
   2   3s1/2  1/2  -1   3      -3.37778440        21232.600     1.000
                                                     -0.194     0.000

   2   3p3/2 -3/2  -2  14      -1.64630601        -2969.043    -1.000
   2   3p3/2 -1/2  -2   4      -1.64594489        -1008.749    -0.313
   2   3p1/2 -1/2   1   5      -1.69374983        -5172.536     0.313
   2   3p3/2  1/2  -2   3      -1.64558915          971.787     0.353
   2   3p1/2  1/2   1   3      -1.69410596         5209.542    -0.353
   2   3p3/2  3/2  -2   3      -1.64523855         2968.990     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.730
                                      (S)             1.744
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000827

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03762324     -2023731.930    -0.991
   3   1s1/2  1/2  -1   2    -392.03760146      2023732.068     0.991
                                                      0.138    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457562      -180153.156    -0.998
   3   2s1/2  1/2  -1   3     -42.99348348       180159.070     0.998
                                                      5.913    -0.000

   3   2p3/2 -3/2  -2   9     -35.59840586       -30275.151    -0.998
   3   2p3/2 -1/2  -2   3     -35.59811734       -10105.973    -0.331
   3   2p1/2 -1/2   1   5     -36.11811622       -52999.117     0.330
   3   2p3/2  1/2  -2   3     -35.59782913        10077.863     0.334
   3   2p1/2  1/2   1   3     -36.11839857        53026.212    -0.333
   3   2p3/2  3/2  -2   3     -35.59754123        30276.152     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94168866       -25396.376    -1.000
   3   3s1/2  1/2  -1   3      -3.93884657        25394.653     1.000
                                                     -1.723     0.000

   3   3p3/2 -3/2  -2  14      -2.02369938        -3601.263    -1.000
   3   3p3/2 -1/2  -2   4      -2.02274119        -1249.341    -0.292
   3   3p1/2 -1/2   1   5      -2.08333509        -6276.057     0.292
   3   3p3/2  1/2  -2   4      -2.02181245         1157.438     0.373
   3   3p1/2  1/2   1   4      -2.08426636         6368.347    -0.372
   3   3p3/2  3/2  -2   3      -2.02091060         3600.866     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.305
                                      (S)             4.329
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000843

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20538453     -2312158.290    -0.990
   4   1s1/2  1/2  -1   2    -430.20539141      2312157.105     0.990
                                                     -1.185     0.000

   4   2s1/2 -1/2  -1   7     -48.04862916      -209125.823    -0.998
   4   2s1/2  1/2  -1   3     -48.05601518       209084.442     0.998
                                                    -41.381     0.000

   4   2p3/2 -3/2  -2   9     -40.10385776       -35189.163    -0.998
   4   2p3/2 -1/2  -2   4     -40.10577148       -11640.126    -0.341
   4   2p1/2 -1/2   1   5     -40.74127342       -61966.482     0.340
   4   2p3/2  1/2  -2   3     -40.10769652        11819.390     0.325
   4   2p1/2  1/2   1   3     -40.73939135        61794.309    -0.324
   4   2p3/2  3/2  -2   3     -40.10963308        35182.178     0.998
                                                      0.106     0.000

   4   3s1/2 -1/2  -1  11      -4.48431736       -29932.505    -1.000
   4   3s1/2  1/2  -1   3      -4.50162513        29950.959     1.000
                                                     18.454    -0.000

   4   3p3/2 -3/2  -2  14      -2.37740150        -4282.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38224410        -1241.893    -0.506
   4   3p1/2 -1/2   1   5      -2.46609741        -7751.854     0.505
   4   3p3/2  1/2  -2   4      -2.38772787         1779.674     0.120
   4   3p1/2  1/2   1   4      -2.46058710         7209.909    -0.120
   4   3p3/2  3/2  -2   3      -2.39420393         4287.099     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -24.004
                                      (S)           -24.112
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001797

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40256000      -345273.473    -0.997
   5   1s1/2  1/2  -1   2    -109.40248849       345273.589     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76200304       -23346.505    -1.000
   5   2s1/2  1/2  -1   3      -6.76191862        23346.496     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97290522        -3546.101    -1.000
   5   2p3/2 -1/2  -2   4      -3.97287102        -1185.179    -0.330
   5   2p1/2 -1/2   1   5      -4.00518122        -6005.792     0.330
   5   2p3/2  1/2  -2   3      -3.97283690         1178.920     0.336
   5   2p1/2  1/2   1   3      -4.00521532         6012.038    -0.336
   5   2p3/2  3/2  -2   3      -3.97280285         3546.114     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.107
  *********************************************************


          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    -355.64067802     -1761353.287    -0.992
   6   1s1/2  1/2  -1   2    -355.64066701      1761353.296     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15354559      -154126.906    -0.999
   6   2s1/2  1/2  -1   3     -38.15311292       154129.216     0.999
                                                      2.310    -0.000

   6   2p3/2 -3/2  -2  10     -31.28613961       -25845.627    -0.998
   6   2p3/2 -1/2  -2   3     -31.28602471        -8621.159    -0.332
   6   2p1/2 -1/2   1   5     -31.70889939       -45061.279     0.331
   6   2p3/2  1/2  -2   3     -31.28590987         8609.404     0.333
   6   2p1/2  1/2   1   3     -31.70901204        45072.636    -0.333
   6   2p3/2  3/2  -2   3     -31.28579509        25846.021     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38704849       -21247.312    -1.000
   6   3s1/2  1/2  -1   3      -3.38577636        21247.077     1.000
                                                     -0.235     0.000

   6   3p3/2 -3/2  -2  14      -1.65374715        -2972.374    -1.000
   6   3p3/2 -1/2  -2   4      -1.65331884        -1013.468    -0.310
   6   3p1/2 -1/2   1   5      -1.70113069        -5174.592     0.310
   6   3p3/2  1/2  -2   4      -1.65289808          969.757     0.356
   6   3p1/2  1/2   1   4      -1.70155192         5218.357    -0.356
   6   3p3/2  3/2  -2   3      -1.65248447         2972.310     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.069
                                      (S)             2.085
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000925

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04736356     -2023732.115    -0.991
   7   1s1/2  1/2  -1   2    -392.04734165      2023732.280     0.991
                                                      0.166    -0.000

   7   2s1/2 -1/2  -1   7     -43.00456141      -180153.042    -0.998
   7   2s1/2  1/2  -1   3     -43.00333578       180159.691     0.998
                                                      6.649    -0.000

   7   2p3/2 -3/2  -2   9     -35.60835532       -30275.076    -0.998
   7   2p3/2 -1/2  -2   3     -35.60803166       -10107.687    -0.331
   7   2p1/2 -1/2   1   5     -36.12799557       -52997.432     0.330
   7   2p3/2  1/2  -2   3     -35.60770840        10076.158     0.334
   7   2p1/2  1/2   1   3     -36.12831225        53027.820    -0.333
   7   2p3/2  3/2  -2   3     -35.60738553        30276.202     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94993008       -25407.705    -1.000
   7   3s1/2  1/2  -1   3      -3.94674549        25405.731     1.000
                                                     -1.974     0.000

   7   3p3/2 -3/2  -2  14      -2.03141009        -3604.003    -1.000
   7   3p3/2 -1/2  -2   4      -2.03033308        -1256.526    -0.287
   7   3p1/2 -1/2   1   5      -2.09088535        -6274.358     0.287
   7   3p3/2  1/2  -2   4      -2.02929316         1153.593     0.377
   7   3p1/2  1/2   1   4      -2.09192815         6377.737    -0.377
   7   3p3/2  3/2  -2   3      -2.02828677         3603.547     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.815
                                      (S)             4.841
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000870

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21181363     -2312159.678    -0.990
   8   1s1/2  1/2  -1   2    -430.21183393      2312158.213     0.990
                                                     -1.466     0.000

   8   2s1/2 -1/2  -1   7     -48.05377670      -209131.134    -0.998
   8   2s1/2  1/2  -1   3     -48.06279779       209080.708     0.998
                                                    -50.425     0.000

   8   2p3/2 -3/2  -2   9     -40.10922019       -35190.112    -0.998
   8   2p3/2 -1/2  -2   4     -40.11155601       -11620.863    -0.342
   8   2p1/2 -1/2   1   5     -40.74749599       -61985.354     0.341
   8   2p3/2  1/2  -2   3     -40.11390870        11839.962     0.323
   8   2p1/2  1/2   1   3     -40.74519565        61774.899    -0.322
   8   2p3/2  3/2  -2   3     -40.11627863        35181.598     0.998
                                                      0.129     0.000

   8   3s1/2 -1/2  -1  11      -4.48755644       -29936.544    -1.000
   8   3s1/2  1/2  -1   3      -4.50870097        29958.784     1.000
                                                     22.240    -0.000

   8   3p3/2 -3/2  -2  14      -2.38039689        -4284.069    -1.000
   8   3p3/2 -1/2  -2   4      -2.38613192        -1219.257    -0.538
   8   3p1/2 -1/2   1   5      -2.47197235        -7778.088     0.537
   8   3p3/2  1/2  -2   4      -2.39276703         1881.538     0.069
   8   3p1/2  1/2   1   4      -2.46530528         7110.788    -0.069
   8   3p3/2  3/2  -2   3      -2.40093455         4289.089     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -29.520
                                      (S)           -29.651
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002026


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317877701
                  INT       -0.0317877701     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002731461
                  INT       -0.0002731461     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030290
                  INT        0.0000030290     RAT   1.0000000000
 IT   2  charge   DNS       -0.0360084191
                  INT       -0.0360084191     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008166423
                  INT       -0.0008166423     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001412341
                  INT       -0.0001412341     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140521054
                  INT       -0.0140521054     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025030046
                  INT       -0.0025030046     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000449547
                  INT       -0.0000449547     RAT   1.0000000000
 IT   4  charge   DNS        0.0060094442
                  INT        0.0060094442     RAT   1.0000000000
 IT   4  spin     DNS        0.0004828717
                  INT        0.0004828717     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000098046
                  INT        0.0000098046     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322501461
                  INT       -0.0322501461     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002095717
                  INT       -0.0002095717     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000038602
                  INT       -0.0000038602     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444671147
                  INT       -0.0444671147     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012991192
                  INT       -0.0012991192     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000859827
                  INT       -0.0000859827     RAT   1.0000000000
 IT   7  charge   DNS       -0.0305073152
                  INT       -0.0305073152     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028030921
                  INT       -0.0028030921     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000274323
                  INT       -0.0000274323     RAT   1.0000000000
 IT   8  charge   DNS       -0.0102523689
                  INT       -0.0102523689     RAT   1.0000000000
 IT   8  spin     DNS        0.0032354463
                  INT        0.0032354463     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001738302
                  INT       -0.0001738302     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996355913
 <SCF>:     TOTDOSEF    33.2633204756  TOTDOSEFX   33.2633204756

 <CHRDNS>:  TOTNOS       8.9996355913  DQ          -0.0003644087
 <CHRDNS>:  TOTDOS      33.2633204756  TOTDOSX     33.2633204756


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00036441 els.
 E_F CORRECTION      0.00001096
 NEW FERMI ENERGY    0.69802986


  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    0.1760   1.0498    0.0015  -0.0011  -0.00000  0.00000    -2.94 s      0.12
  p    1.7336   1.5379   -0.0221  -0.0045   0.00091  0.00001     0.02 ns     0.00
  d    1.7173   0.3341   -0.0095   0.0009  -0.00382 -0.00006    -0.01 cor    0.12
  f    0.3846   0.0601   -0.0060   0.0004  -0.00091  0.00001   -0.01
 sum   4.0115   2.9819   -0.0361  -0.0042  -0.00382 -0.00005    -2.93 v+c   -2.81
 E_band         1.28426757 [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    0.2145   0.5616   -0.0011  -0.0012   0.00000  0.00000    -6.05 s      1.74
  p    2.7865   0.6776   -0.0937  -0.0007   0.00124 -0.00004    -0.04 ns    -0.01
  d   15.9180   2.5991   -0.3058  -0.0180   0.01874 -0.00059    -0.07 cor    1.73
  f    0.4070   0.0669   -0.0063   0.0004  -0.00087  0.00001   -0.01
 sum  19.3260   3.9052   -0.4069  -0.0195   0.01911 -0.00062    -6.16 v+c   -4.43
 E_band         2.19877327 [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    0.2099   0.6038   -0.0007  -0.0016   0.00000  0.00000    -7.83 s      4.33
  p    2.6339   0.7420   -0.0850  -0.0018   0.00132 -0.00003    -0.01 ns    -0.02
  d   18.6849   3.5893   -0.1736  -0.0468   0.02240  0.00019     0.21 cor    4.31
  f    0.3912   0.0637   -0.0061   0.0003  -0.00086  0.00001   -0.00
 sum  21.9199   4.9987   -0.2654  -0.0498   0.02286  0.00018    -7.63 v+c   -3.33
 E_band         2.84800497 [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    0.2108   0.6356   -0.0013   0.0013   0.00000 -0.00000     9.14 s    -24.11
  p    2.5882   0.7804   -0.0909   0.0026   0.00152 -0.00006    -0.09 ns     0.11
  d   19.2062   4.6026   -0.7965   0.1749   0.10386 -0.00202    -1.48 cor  -24.00
  f    0.3763   0.0608   -0.0052   0.0004  -0.00081  0.00001   -0.01
 sum  22.3816   6.0794   -0.8939   0.1793   0.10457 -0.00207     7.56 v+c  -16.45
 E_band         3.48949438 [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    0.2248   1.0450    0.0025  -0.0010  -0.00000  0.00000    -2.85 s      0.11
  p    1.6959   1.5403   -0.0193  -0.0042   0.00071  0.00001     0.02 ns     0.00
  d    1.9335   0.3540   -0.0277   0.0010  -0.00420 -0.00009    -0.01 cor    0.11
  f    0.3773   0.0614   -0.0086   0.0003  -0.00093  0.00000   -0.00
 sum   4.2314   3.0007   -0.0532  -0.0039  -0.00443 -0.00008    -2.84 v+c   -2.73
 E_band         1.27496626 [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    0.2366   0.5563   -0.0006  -0.0012   0.00000  0.00000    -5.65 s      2.08
  p    2.5122   0.7050   -0.0775  -0.0010   0.00104 -0.00002    -0.01 ns    -0.02
  d   13.7711   2.5941   -0.2208  -0.0201   0.01265 -0.00039    -0.03 cor    2.07
  f    0.4090   0.0678   -0.0092   0.0003  -0.00097  0.00000   -0.00
 sum  16.9290   3.9231   -0.3082  -0.0220   0.01272 -0.00041    -5.69 v+c   -3.62
 E_band         2.17649916 [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    0.2357   0.5976   -0.0002  -0.0015   0.00000  0.00000    -7.53 s      4.84
  p    2.3925   0.7661   -0.0698  -0.0020   0.00104 -0.00001     0.01 ns    -0.03
  d   18.0870   3.5869   -0.1176  -0.0503   0.01229  0.00029     0.24 cor    4.82
  f    0.3925   0.0647   -0.0090   0.0003  -0.00093  0.00000   -0.00
 sum  21.1077   5.0153   -0.1966  -0.0534   0.01239  0.00028    -7.28 v+c   -2.46
 E_band         2.82227253 [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    0.2396   0.6276   -0.0008   0.0020  -0.00000 -0.00000    12.72 s    -29.65
  p    2.3676   0.8006   -0.0765   0.0034   0.00122 -0.00005    -0.09 ns     0.13
  d   20.9720   4.6059   -0.3357   0.2429   0.12245 -0.00319    -2.23 cor  -29.52
  f    0.3770   0.0618   -0.0079   0.0004  -0.00088  0.00000   -0.00
 sum  23.9562   6.0959   -0.4209   0.2487   0.12279 -0.00323    10.39 v+c  -19.13
 E_band         3.46960454 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2633   9.0000             0.0680           -0.00147
 E_band         4.88992381 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981943061965419     
 <SCF>:   QEL    21.905191988960013     
 <SCF>:   QEL    22.998730996257603     
 <SCF>:   QEL    24.079386977811872     
 <SCF>:   QEL    13.000730316597274     
 <SCF>:   QEL    21.923137100987031     
 <SCF>:   QEL    23.015271615031352     
 <SCF>:   QEL    24.095904748962557     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98194  -0.01806   0.00000    1  -0.00304   0.00213
       2   721  22  21.90519  -0.09481  -0.00000    1  -0.00304   0.00213
       3   721  23  22.99873  -0.00127   0.00000    1  -0.00304   0.00213
       4   721  24  24.07939   0.07939  -0.00000    1  -0.00304   0.00213
       5   721  13  13.00073   0.00073   0.00000    2   0.00304  -0.00213
       6   721  22  21.92314  -0.07686   0.00000    2   0.00304  -0.00213
       7   721  23  23.01527   0.01527  -0.00000    2   0.00304  -0.00213
       8   721  24  24.09590   0.09590   0.00000    2   0.00304  -0.00213

     total energy       -3090.29875764

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750636
 *******************************************************************************

     rms-error for type  1:  V =  1.2157D-03     B =  4.5745D-04
     rms-error for type  2:  V =  4.1270D-03     B =  4.6790D-04
     rms-error for type  3:  V =  3.0278D-03     B =  6.3524D-04
     rms-error for type  4:  V =  6.7108D-03     B =  1.0214D-02
     rms-error for type  5:  V =  3.0245D-03     B =  5.4523D-04
     rms-error for type  6:  V =  2.0512D-03     B =  4.5179D-04
     rms-error for type  7:  V =  2.2536D-03     B =  4.2040D-04
     rms-error for type  8:  V =  3.3924D-03     B =  8.4406D-03
     iter.  22     average:  V =  6.7108D-03     B =  1.0214D-02

     execution time for last iteration        11.094 sec


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


 *******************************************************************************
  22 ERR 0.671E-02 0.102E-01 EF  0.69803  0.00001 D  33.263 M   0.0680  -0.0015
     ETOT      -3090.29875764    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392900     2     2    core     -
          Al     1  13   2  s  1/2      -6.755055     2     4    core     -
          Al     1  13   2  p  1/2      -3.998170
          Al     1  13   2  p  3/2      -3.965839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630400     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142066     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697792
          Ti     2  22   2  p  3/2     -31.274799     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378140     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693772
          Ti     2  22   3  p  3/2      -1.645626     6    18    core     -

          V      3  23   1  s  1/2    -392.037866     2     2    core     -
          V      3  23   2  s  1/2     -42.993893     2     4    core     -
          V      3  23   2  p  1/2     -36.118161
          V      3  23   2  p  3/2     -35.597874     6    10    core     -
          V      3  23   3  s  1/2      -3.940165     2    12    core     -
          V      3  23   3  p  1/2      -2.083689
          V      3  23   3  p  3/2      -2.022224     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207002     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052887     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741017
          Cr     4  24   2  p  3/2     -40.107432     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493001     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462552
          Cr     4  24   3  p  3/2      -2.385828     6    18    core     -

          Al     5  13   1  s  1/2    -109.402642     2     2    core     -
          Al     5  13   2  s  1/2      -6.762249     2     4    core     -
          Al     5  13   2  p  1/2      -4.005450
          Al     5  13   2  p  3/2      -3.973106     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640371     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152877     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708512
          Ti     6  22   2  p  3/2     -31.285523     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386252     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701200
          Ti     6  22   3  p  3/2      -1.652986     6    18    core     -

          V      7  23   1  s  1/2    -392.047557     2     2    core     -
          V      7  23   2  s  1/2     -43.003811     2     4    core     -
          V      7  23   2  p  1/2     -36.128050
          V      7  23   2  p  3/2     -35.607764     6    10    core     -
          V      7  23   3  s  1/2      -3.948248     2    12    core     -
          V      7  23   3  p  1/2      -2.091298
          V      7  23   3  p  3/2      -2.029778     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213293     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058779     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746942
          Cr     8  24   2  p  3/2     -40.113354     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498175     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467467
          Cr     8  24   3  p  3/2      -2.390709     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39293316      -345272.239    -0.997
   1   1s1/2  1/2  -1   2    -109.39286778       345272.355     0.997
                                                      0.116    -0.000

   1   2s1/2 -1/2  -1  12      -6.75509413       -23340.932    -1.000
   1   2s1/2  1/2  -1   3      -6.75501626        23340.928     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96588617        -3544.775    -1.000
   1   2p3/2 -1/2  -2   4      -3.96585449        -1184.506    -0.331
   1   2p1/2 -1/2   1   5      -3.99815412        -6003.797     0.330
   1   2p3/2  1/2  -2   3      -3.96582286         1178.706     0.336
   1   2p1/2  1/2   1   3      -3.99818573         6009.586    -0.336
   1   2p3/2  3/2  -2   3      -3.96579130         3544.788     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.111
  *********************************************************


          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    -355.63040509     -1761354.384    -0.992
   2   1s1/2  1/2  -1   2    -355.63039551      1761354.382     0.992
                                                     -0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14224849      -154127.518    -0.999
   2   2s1/2  1/2  -1   3     -38.14188345       154129.468     0.999
                                                      1.950    -0.000

   2   2p3/2 -3/2  -2  10     -31.27494404       -25845.899    -0.998
   2   2p3/2 -1/2  -2   3     -31.27484717        -8620.316    -0.332
   2   2p1/2 -1/2   1   5     -31.69774454       -45062.605     0.331
   2   2p3/2  1/2  -2   3     -31.27475034         8610.404     0.333
   2   2p1/2  1/2   1   3     -31.69783952        45072.180    -0.333
   2   2p3/2  3/2  -2   3     -31.27465356        25846.231     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37867693       -21231.571    -1.000
   2   3s1/2  1/2  -1   3      -3.37760234        21231.378     1.000
                                                     -0.193     0.000

   2   3p3/2 -3/2  -2  14      -1.64615919        -2968.794    -1.000
   2   3p3/2 -1/2  -2   4      -1.64579823        -1008.657    -0.313
   2   3p1/2 -1/2   1   5      -1.69359918        -5172.115     0.313
   2   3p3/2  1/2  -2   3      -1.64544265          971.711     0.353
   2   3p1/2  1/2   1   3      -1.69395515         5209.103    -0.353
   2   3p3/2  3/2  -2   3      -1.64509221         2968.742     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.742
                                      (S)             1.755
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000842

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03787613     -2023732.669    -0.991
   3   1s1/2  1/2  -1   2    -392.03785643      2023732.819     0.991
                                                      0.150    -0.000

   3   2s1/2 -1/2  -1   7     -42.99446323      -180153.670    -0.998
   3   2s1/2  1/2  -1   3     -42.99332276       180159.867     0.998
                                                      6.197    -0.000

   3   2p3/2 -3/2  -2   9     -35.59832521       -30275.282    -0.998
   3   2p3/2 -1/2  -2   3     -35.59802419       -10106.635    -0.331
   3   2p1/2 -1/2   1   5     -36.11801383       -52998.800     0.330
   3   2p3/2  1/2  -2   3     -35.59772352        10077.310     0.334
   3   2p1/2  1/2   1   3     -36.11830836        53027.062    -0.333
   3   2p3/2  3/2  -2   3     -35.59742318        30276.331     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164930       -25395.653    -1.000
   3   3s1/2  1/2  -1   3      -3.93868080        25393.820     1.000
                                                     -1.833     0.000

   3   3p3/2 -3/2  -2  14      -2.02367967        -3601.118    -1.000
   3   3p3/2 -1/2  -2   4      -2.02267790        -1251.592    -0.290
   3   3p1/2 -1/2   1   5      -2.08323324        -6273.470     0.290
   3   3p3/2  1/2  -2   4      -2.02170830         1155.629     0.374
   3   3p1/2  1/2   1   4      -2.08420552         6369.844    -0.374
   3   3p3/2  3/2  -2   3      -2.02076796         3600.696     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.491
                                      (S)             4.515
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000879

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20700098     -2312159.727    -0.990
   4   1s1/2  1/2  -1   2    -430.20700317      2312158.743     0.990
                                                     -0.984     0.000

   4   2s1/2 -1/2  -1   7     -48.04978407      -209124.772    -0.998
   4   2s1/2  1/2  -1   3     -48.05599000       209089.961     0.998
                                                    -34.811     0.000

   4   2p3/2 -3/2  -2   9     -40.10500648       -35189.111    -0.998
   4   2p3/2 -1/2  -2   4     -40.10661542       -11654.288    -0.339
   4   2p1/2 -1/2   1   5     -40.74181606       -61953.929     0.338
   4   2p3/2  1/2  -2   3     -40.10823234        11804.856     0.326
   4   2p1/2  1/2   1   3     -40.74023528        61809.325    -0.325
   4   2p3/2  3/2  -2   3     -40.10985739        35183.235     0.998
                                                      0.089     0.000

   4   3s1/2 -1/2  -1  11      -4.48573778       -29934.105    -1.000
   4   3s1/2  1/2  -1   3      -4.50026434        29949.811     1.000
                                                     15.705    -0.000

   4   3p3/2 -3/2  -2  14      -2.37878035        -4283.309    -1.000
   4   3p3/2 -1/2  -2   4      -2.38293801        -1262.374    -0.481
   4   3p1/2 -1/2   1   5      -2.46545392        -7731.203     0.481
   4   3p3/2  1/2  -2   4      -2.38756697         1711.290     0.156
   4   3p1/2  1/2   1   4      -2.46080239         7278.741    -0.156
   4   3p3/2  3/2  -2   3      -2.39287616         4286.857     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -20.000
                                      (S)           -20.090
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001501

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40267283      -345273.747    -0.997
   5   1s1/2  1/2  -1   2    -109.40261071       345273.851     0.997
                                                      0.105    -0.000

   5   2s1/2 -1/2  -1  12      -6.76228589       -23346.286    -1.000
   5   2s1/2  1/2  -1   3      -6.76221227        23346.281     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97315077        -3546.056    -1.000
   5   2p3/2 -1/2  -2   4      -3.97312086        -1184.769    -0.331
   5   2p1/2 -1/2   1   5      -4.00543483        -6006.110     0.331
   5   2p3/2  1/2  -2   3      -3.97309102         1179.294     0.336
   5   2p1/2  1/2   1   3      -4.00546466         6011.573    -0.335
   5   2p3/2  3/2  -2   3      -3.97306122         3546.069     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.100
                                      (S)             0.100
  *********************************************************


          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    -355.64037597     -1761353.702    -0.992
   6   1s1/2  1/2  -1   2    -355.64036586      1761353.720     0.992
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   8     -38.15308628      -154127.029    -0.999
   6   2s1/2  1/2  -1   3     -38.15266829       154129.267     0.999
                                                      2.238    -0.000

   6   2p3/2 -3/2  -2  10     -31.28568957       -25845.664    -0.998
   6   2p3/2 -1/2  -2   3     -31.28557855        -8620.971    -0.332
   6   2p1/2 -1/2   1   5     -31.70845770       -45061.526     0.331
   6   2p3/2  1/2  -2   3     -31.28546759         8609.612     0.333
   6   2p1/2  1/2   1   3     -31.70856654        45072.500    -0.333
   6   2p3/2  3/2  -2   3     -31.28535668        25846.045     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38686843       -21246.229    -1.000
   6   3s1/2  1/2  -1   3      -3.38563651        21246.003     1.000
                                                     -0.226     0.000

   6   3p3/2 -3/2  -2  14      -1.65359732        -2972.157    -1.000
   6   3p3/2 -1/2  -2   4      -1.65318257        -1012.664    -0.310
   6   3p1/2 -1/2   1   5      -1.70100305        -5174.955     0.310
   6   3p3/2  1/2  -2   4      -1.65277491          970.315     0.356
   6   3p1/2  1/2   1   4      -1.70141116         5217.353    -0.355
   6   3p3/2  3/2  -2   3      -1.65237397         2972.098     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      2.015
                                      (S)             2.030
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000914

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04756634     -2023732.797    -0.991
   7   1s1/2  1/2  -1   2    -392.04754709      2023732.970     0.991
                                                      0.172    -0.000

   7   2s1/2 -1/2  -1   7     -43.00443772      -180153.520    -0.998
   7   2s1/2  1/2  -1   3     -43.00318381       180160.347     0.998
                                                      6.827    -0.000

   7   2p3/2 -3/2  -2   9     -35.60825978       -30275.194    -0.998
   7   2p3/2 -1/2  -2   3     -35.60792897       -10108.081    -0.331
   7   2p1/2 -1/2   1   5     -36.12788847       -52997.330     0.330
   7   2p3/2  1/2  -2   3     -35.60759857        10075.857     0.334
   7   2p1/2  1/2   1   3     -36.12821211        53028.383    -0.333
   7   2p3/2  3/2  -2   3     -35.60726857        30276.350     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94987767       -25407.015    -1.000
   7   3s1/2  1/2  -1   3      -3.94661904        25404.959     1.000
                                                     -2.056     0.000

   7   3p3/2 -3/2  -2  14      -2.03137500        -3603.868    -1.000
   7   3p3/2 -1/2  -2   4      -2.03027247        -1257.836    -0.286
   7   3p1/2 -1/2   1   5      -2.09080172        -6272.742     0.286
   7   3p3/2  1/2  -2   4      -2.02920879         1152.539     0.378
   7   3p1/2  1/2   1   4      -2.09186839         6378.503    -0.378
   7   3p3/2  3/2  -2   3      -2.02818015         3603.394     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.917
                                      (S)             4.943
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000890

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21328441     -2312161.049    -0.990
   8   1s1/2  1/2  -1   2    -430.21330103      2312159.746     0.990
                                                     -1.303     0.000

   8   2s1/2 -1/2  -1   7     -48.05474248      -209130.549    -0.998
   8   2s1/2  1/2  -1   3     -48.06281654       209085.390     0.998
                                                    -45.158     0.000

   8   2p3/2 -3/2  -2   9     -40.11019564       -35190.130    -0.998
   8   2p3/2 -1/2  -2   4     -40.11228752       -11632.177    -0.341
   8   2p1/2 -1/2   1   5     -40.74798552       -61975.456     0.340
   8   2p3/2  1/2  -2   3     -40.11439293        11828.242     0.324
   8   2p1/2  1/2   1   3     -40.74592699        61787.130    -0.323
   8   2p3/2  3/2  -2   3     -40.11651214        35182.506     0.998
                                                      0.115     0.000

   8   3s1/2 -1/2  -1  11      -4.48871871       -29937.693    -1.000
   8   3s1/2  1/2  -1   3      -4.50763091        29957.762     1.000
                                                     20.069    -0.000

   8   3p3/2 -3/2  -2  14      -2.38152775        -4284.351    -1.000
   8   3p3/2 -1/2  -2   4      -2.38675093        -1232.045    -0.519
   8   3p1/2 -1/2   1   5      -2.47144055        -7765.130     0.519
   8   3p3/2  1/2  -2   4      -2.39272038         1821.563     0.099
   8   3p1/2  1/2   1   4      -2.46544227         7171.082    -0.099
   8   3p3/2  3/2  -2   3      -2.39989171         4288.883     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -26.276
                                      (S)           -26.393
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001812


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317831592
                  INT       -0.0317831592     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002349002
                  INT       -0.0002349002     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000022684
                  INT        0.0000022684     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359751189
                  INT       -0.0359751189     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007742075
                  INT       -0.0007742075     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001202408
                  INT       -0.0001202408     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140223619
                  INT       -0.0140223619     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023543583
                  INT       -0.0023543583     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000294395
                  INT       -0.0000294395     RAT   1.0000000000
 IT   4  charge   DNS        0.0061274668
                  INT        0.0061274668     RAT   1.0000000000
 IT   4  spin     DNS        0.0002718209
                  INT        0.0002718209     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000115148
                  INT        0.0000115148     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322450884
                  INT       -0.0322450884     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001832455
                  INT       -0.0001832455     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000037501
                  INT       -0.0000037501     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444308667
                  INT       -0.0444308667     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011652563
                  INT       -0.0011652563     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000705758
                  INT       -0.0000705758     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304813726
                  INT       -0.0304813726     RAT   1.0000000000
 IT   7  spin     DNS       -0.0024811757
                  INT       -0.0024811757     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000177126
                  INT       -0.0000177126     RAT   1.0000000000
 IT   8  charge   DNS       -0.0101857218
                  INT       -0.0101857218     RAT   1.0000000000
 IT   8  spin     DNS        0.0030985640
                  INT        0.0030985640     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001551464
                  INT       -0.0001551464     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9995391323
 <SCF>:     TOTDOSEF    33.2529784279  TOTDOSEFX   33.2529784279

 <CHRDNS>:  TOTNOS       8.9995391323  DQ          -0.0004608677
 <CHRDNS>:  TOTDOS      33.2529784279  TOTDOSX     33.2529784279


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00046087 els.
 E_F CORRECTION      0.00001386
 NEW FERMI ENERGY    0.69804372


  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    0.1759   1.0499    0.0014  -0.0009  -0.00000  0.00000    -2.47 s      0.11
  p    1.7330   1.5380   -0.0165  -0.0039   0.00079  0.00001     0.02 ns     0.00
  d    1.7172   0.3341   -0.0076   0.0008  -0.00333 -0.00006    -0.01 cor    0.11
  f    0.3845   0.0601   -0.0048   0.0003  -0.00080  0.00001   -0.00
 sum   4.0106   2.9821   -0.0275  -0.0037  -0.00334 -0.00004    -2.46 v+c   -2.35
 E_band         1.28437156 [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    0.2144   0.5617   -0.0007  -0.0011   0.00000  0.00000    -5.34 s      1.75
  p    2.7865   0.6778   -0.0783  -0.0008   0.00110 -0.00003    -0.03 ns    -0.01
  d   15.9149   2.5991   -0.2720  -0.0169   0.01732 -0.00049    -0.05 cor    1.74
  f    0.4070   0.0669   -0.0051   0.0003  -0.00077  0.00001   -0.00
 sum  19.3228   3.9055   -0.3561  -0.0184   0.01765 -0.00051    -5.43 v+c   -3.69
 E_band         2.19893227 [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    0.2098   0.6039   -0.0004  -0.0014   0.00000  0.00000    -7.20 s      4.51
  p    2.6337   0.7422   -0.0702  -0.0018   0.00116 -0.00002    -0.00 ns    -0.02
  d   18.6803   3.5893   -0.1406  -0.0459   0.01868  0.00028     0.23 cor    4.49
  f    0.3912   0.0637   -0.0050   0.0003  -0.00076  0.00001   -0.00
 sum  21.9150   4.9990   -0.2162  -0.0488   0.01908  0.00026    -6.98 v+c   -2.49
 E_band         2.84816319 [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    0.2107   0.6355   -0.0009   0.0011   0.00000 -0.00000     7.48 s    -20.09
  p    2.5884   0.7804   -0.0752   0.0020   0.00132 -0.00005    -0.08 ns     0.09
  d   19.1989   4.6022   -0.6612   0.1456   0.08817 -0.00169    -1.24 cor  -20.00
  f    0.3762   0.0608   -0.0042   0.0004  -0.00072  0.00001   -0.00
 sum  22.3743   6.0789   -0.7415   0.1490   0.08878 -0.00173     6.16 v+c  -13.84
 E_band         3.48968326 [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    0.2246   1.0450    0.0024  -0.0008  -0.00000  0.00000    -2.27 s      0.10
  p    1.6956   1.5402   -0.0142  -0.0036   0.00059  0.00001     0.02 ns     0.00
  d    1.9337   0.3539   -0.0240   0.0007  -0.00352 -0.00008    -0.01 cor    0.10
  f    0.3772   0.0614   -0.0073   0.0002  -0.00079  0.00000   -0.00
 sum   4.2311   3.0006   -0.0431  -0.0035  -0.00372 -0.00007    -2.26 v+c   -2.16
 E_band         1.27501768 [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    0.2365   0.5563   -0.0002  -0.0010   0.00000  0.00000    -4.93 s      2.03
  p    2.5121   0.7052   -0.0635  -0.0011   0.00089 -0.00002    -0.01 ns    -0.01
  d   13.7653   2.5939   -0.1719  -0.0183   0.01071 -0.00031    -0.01 cor    2.02
  f    0.4090   0.0678   -0.0078   0.0002  -0.00082  0.00000   -0.00
 sum  16.9229   3.9232   -0.2434  -0.0202   0.01078 -0.00032    -4.96 v+c   -2.94
 E_band         2.17656493 [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    0.2355   0.5976    0.0002  -0.0014  -0.00000  0.00000    -6.85 s      4.94
  p    2.3921   0.7663   -0.0566  -0.0020   0.00088 -0.00001     0.01 ns    -0.03
  d   18.0789   3.5868   -0.0767  -0.0479   0.00938  0.00035     0.25 cor    4.92
  f    0.3925   0.0647   -0.0076   0.0002  -0.00080  0.00000   -0.00
 sum  21.0990   5.0154   -0.1406  -0.0510   0.00946  0.00034    -6.59 v+c   -1.67
 E_band         2.82235605 [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    0.2395   0.6275   -0.0004   0.0018  -0.00000 -0.00000    11.55 s    -26.39
  p    2.3675   0.8006   -0.0627   0.0029   0.00105 -0.00004    -0.08 ns     0.12
  d   20.9634   4.6058   -0.2822   0.2188   0.10976 -0.00285    -2.00 cor  -26.28
  f    0.3770   0.0618   -0.0067   0.0003  -0.00075  0.00000   -0.00
 sum  23.9474   6.0957   -0.3520   0.2238   0.11005 -0.00289     9.46 v+c  -16.81
 E_band         3.46988451 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2530   9.0000             0.0561           -0.00121
 E_band         4.89019228 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982051188334349     
 <SCF>:   QEL    21.905460566465571     
 <SCF>:   QEL    22.998993866154926     
 <SCF>:   QEL    24.078914475925632     
 <SCF>:   QEL    13.000606382760912     
 <SCF>:   QEL    21.923215803693999     
 <SCF>:   QEL    23.015382953170693     
 <SCF>:   QEL    24.095670022244867     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98205  -0.01795   0.00000    1  -0.00302   0.00211
       2   721  22  21.90546  -0.09454  -0.00000    1  -0.00302   0.00211
       3   721  23  22.99899  -0.00101   0.00000    1  -0.00302   0.00211
       4   721  24  24.07891   0.07891  -0.00000    1  -0.00302   0.00211
       5   721  13  13.00061   0.00061  -0.00000    2   0.00302  -0.00211
       6   721  22  21.92322  -0.07678  -0.00000    2   0.00302  -0.00211
       7   721  23  23.01538   0.01538   0.00000    2   0.00302  -0.00211
       8   721  24  24.09567   0.09567   0.00000    2   0.00302  -0.00211

     total energy       -3090.29878173

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750657
 *******************************************************************************

     rms-error for type  1:  V =  3.7135D-04     B =  4.9076D-04
     rms-error for type  2:  V =  1.2113D-03     B =  3.3432D-04
     rms-error for type  3:  V =  1.6890D-03     B =  1.8263D-04
     rms-error for type  4:  V =  1.3149D-03     B =  8.2134D-03
     rms-error for type  5:  V =  4.6269D-04     B =  5.0091D-04
     rms-error for type  6:  V =  9.9033D-04     B =  5.8871D-04
     rms-error for type  7:  V =  6.2159D-04     B =  5.4280D-04
     rms-error for type  8:  V =  1.3200D-03     B =  6.7907D-03
     iter.  23     average:  V =  1.6890D-03     B =  8.2134D-03

     execution time for last iteration        11.075 sec


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


 *******************************************************************************
  23 ERR 0.169E-02 0.821E-02 EF  0.69804  0.00001 D  33.253 M   0.0561  -0.0012
     ETOT      -3090.29878173    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392893     2     2    core     -
          Al     1  13   2  s  1/2      -6.755145     2     4    core     -
          Al     1  13   2  p  1/2      -3.998241
          Al     1  13   2  p  3/2      -3.965910     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630160     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141728     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697460
          Ti     2  22   2  p  3/2     -31.274467     6    10    core     -
          Ti     2  22   3  s  1/2      -3.377991     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693643
          Ti     2  22   3  p  3/2      -1.645499     6    18    core     -

          V      3  23   1  s  1/2    -392.037922     2     2    core     -
          V      3  23   2  s  1/2     -42.993741     2     4    core     -
          V      3  23   2  p  1/2     -36.118030
          V      3  23   2  p  3/2     -35.597741     6    10    core     -
          V      3  23   3  s  1/2      -3.940062     2    12    core     -
          V      3  23   3  p  1/2      -2.083599
          V      3  23   3  p  3/2      -2.022136     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207795     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053117     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741318
          Cr     4  24   2  p  3/2     -40.107727     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492975     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462528
          Cr     4  24   3  p  3/2      -2.385804     6    18    core     -

          Al     5  13   1  s  1/2    -109.402673     2     2    core     -
          Al     5  13   2  s  1/2      -6.762363     2     4    core     -
          Al     5  13   2  p  1/2      -4.005545
          Al     5  13   2  p  3/2      -3.973202     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640157     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152576     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708216
          Ti     6  22   2  p  3/2     -31.285227     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386120     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701084
          Ti     6  22   3  p  3/2      -1.652871     6    18    core     -

          V      7  23   1  s  1/2    -392.047605     2     2    core     -
          V      7  23   2  s  1/2     -43.003674     2     4    core     -
          V      7  23   2  p  1/2     -36.127932
          V      7  23   2  p  3/2     -35.607645     6    10    core     -
          V      7  23   3  s  1/2      -3.948160     2    12    core     -
          V      7  23   3  p  1/2      -2.091221
          V      7  23   3  p  3/2      -2.029702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214028     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058985     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747214
          Cr     8  24   2  p  3/2     -40.113620     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498160     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467454
          Cr     8  24   3  p  3/2      -2.390697     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39292339      -345272.376    -0.997
   1   1s1/2  1/2  -1   2    -109.39286308       345272.484     0.997
                                                      0.108    -0.000

   1   2s1/2 -1/2  -1  12      -6.75518095       -23340.788    -1.000
   1   2s1/2  1/2  -1   3      -6.75510904        23340.785     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96595366        -3544.745    -1.000
   1   2p3/2 -1/2  -2   4      -3.96592435        -1184.277    -0.331
   1   2p1/2 -1/2   1   5      -3.99822603        -6003.965     0.331
   1   2p3/2  1/2  -2   3      -3.96589510         1178.911     0.336
   1   2p1/2  1/2   1   3      -3.99825527         6009.318    -0.335
   1   2p3/2  3/2  -2   3      -3.96586591         3544.757     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.105
  *********************************************************


          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    -355.63016421     -1761354.622    -0.992
   2   1s1/2  1/2  -1   2    -355.63015487      1761354.627     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.14190977      -154127.576    -0.999
   2   2s1/2  1/2  -1   3     -38.14154677       154129.518     0.999
                                                      1.941    -0.000

   2   2p3/2 -3/2  -2  10     -31.27461136       -25845.920    -0.998
   2   2p3/2 -1/2  -2   3     -31.27451500        -8620.297    -0.332
   2   2p1/2 -1/2   1   5     -31.69741329       -45062.666     0.331
   2   2p3/2  1/2  -2   3     -31.27441867         8610.437     0.333
   2   2p1/2  1/2   1   3     -31.69750777        45072.192    -0.333
   2   2p3/2  3/2  -2   3     -31.27432239        25846.251     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37852589       -21230.842    -1.000
   2   3s1/2  1/2  -1   3      -3.37745578        21230.650     1.000
                                                     -0.192     0.000

   2   3p3/2 -3/2  -2  14      -1.64603056        -2968.643    -1.000
   2   3p3/2 -1/2  -2   4      -1.64567105        -1008.529    -0.313
   2   3p1/2 -1/2   1   5      -1.69347080        -5171.934     0.313
   2   3p3/2  1/2  -2   3      -1.64531687          971.730     0.353
   2   3p1/2  1/2   1   3      -1.69382536         5208.775    -0.352
   2   3p3/2  3/2  -2   3      -1.64496779         2968.592     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.741
                                      (S)             1.755
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000848

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03793095     -2023733.063    -0.991
   3   1s1/2  1/2  -1   2    -392.03791248      2023733.219     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.99432303      -180153.928    -0.998
   3   2s1/2  1/2  -1   3     -42.99315861       180160.267     0.998
                                                      6.339    -0.000

   3   2p3/2 -3/2  -2   9     -35.59820175       -30275.349    -0.998
   3   2p3/2 -1/2  -2   3     -35.59789456       -10106.964    -0.331
   3   2p1/2 -1/2   1   5     -36.11787969       -52998.649     0.330
   3   2p3/2  1/2  -2   3     -35.59758772        10077.038     0.334
   3   2p1/2  1/2   1   3     -36.11818025        53027.488    -0.333
   3   2p3/2  3/2  -2   3     -35.59728123        30276.422     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94157781       -25395.152    -1.000
   3   3s1/2  1/2  -1   3      -3.93854667        25393.263     1.000
                                                     -1.889     0.000

   3   3p3/2 -3/2  -2  14      -2.02362238        -3601.015    -1.000
   3   3p3/2 -1/2  -2   4      -2.02259899        -1252.700    -0.289
   3   3p1/2 -1/2   1   5      -2.08313477        -6272.130     0.289
   3   3p3/2  1/2  -2   4      -2.02160916         1154.727     0.375
   3   3p1/2  1/2   1   4      -2.08412736         6370.527    -0.375
   3   3p3/2  3/2  -2   3      -2.02064980         3600.580     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.582
                                      (S)             4.607
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000896

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20779483     -2312160.500    -0.990
   4   1s1/2  1/2  -1   1    -430.20779457      2312159.629     0.990
                                                     -0.871     0.000

   4   2s1/2 -1/2  -1   7     -48.05034935      -209124.081    -0.998
   4   2s1/2  1/2  -1   3     -48.05588449       209093.008     0.998
                                                    -31.073     0.000

   4   2p3/2 -3/2  -2   9     -40.10556391       -35189.062    -0.998
   4   2p3/2 -1/2  -2   4     -40.10699937       -11662.357    -0.339
   4   2p1/2 -1/2   1   5     -40.74202894       -61946.735     0.338
   4   2p3/2  1/2  -2   3     -40.10844119        11796.617     0.327
   4   2p1/2  1/2   1   3     -40.74061938        61817.799    -0.326
   4   2p3/2  3/2  -2   3     -40.10988946        35183.818     0.998
                                                      0.079     0.000

   4   3s1/2 -1/2  -1  11      -4.48650213       -29934.874    -1.000
   4   3s1/2  1/2  -1   3      -4.49944839        29949.007     1.000
                                                     14.133    -0.000

   4   3p3/2 -3/2  -2  14      -2.37952526        -4283.492    -1.000
   4   3p3/2 -1/2  -2   4      -2.38327865        -1275.485    -0.466
   4   3p1/2 -1/2   1   5      -2.46506446        -7717.925     0.466
   4   3p3/2  1/2  -2   4      -2.38741527         1674.411     0.177
   4   3p1/2  1/2   1   4      -2.46090754         7315.806    -0.176
   4   3p3/2  3/2  -2   3      -2.39208342         4286.684     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -17.732
                                      (S)           -17.811
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001331

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40270086      -345273.892    -0.997
   5   1s1/2  1/2  -1   2    -109.40264423       345273.990     0.997
                                                      0.098    -0.000

   5   2s1/2 -1/2  -1  12      -6.76239677       -23346.164    -1.000
   5   2s1/2  1/2  -1   3      -6.76232949        23346.161     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97324286        -3546.032    -1.000
   5   2p3/2 -1/2  -2   4      -3.97321547        -1184.529    -0.331
   5   2p1/2 -1/2   1   5      -4.00553167        -6006.299     0.331
   5   2p3/2  1/2  -2   3      -3.97318813         1179.514     0.335
   5   2p1/2  1/2   1   3      -4.00555900         6011.302    -0.335
   5   2p3/2  3/2  -2   3      -3.97316084         3546.043     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.095
  *********************************************************


          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    -355.64016217     -1761353.931    -0.992
   6   1s1/2  1/2  -1   2    -355.64015258      1761353.954     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15278007      -154127.105    -0.999
   6   2s1/2  1/2  -1   3     -38.15237209       154129.293     0.999
                                                      2.188    -0.000

   6   2p3/2 -3/2  -2  10     -31.28538928       -25845.687    -0.998
   6   2p3/2 -1/2  -2   3     -31.28528091        -8620.841    -0.332
   6   2p1/2 -1/2   1   5     -31.70816304       -45061.691     0.331
   6   2p3/2  1/2  -2   3     -31.28517258         8609.753     0.333
   6   2p1/2  1/2   1   3     -31.70826929        45072.402    -0.333
   6   2p3/2  3/2  -2   3     -31.28506432        25846.059     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38672180       -21245.588    -1.000
   6   3s1/2  1/2  -1   3      -3.38551767        21245.369     1.000
                                                     -0.219     0.000

   6   3p3/2 -3/2  -2  14      -1.65346950        -2972.027    -1.000
   6   3p3/2 -1/2  -2   4      -1.65306414        -1012.115    -0.311
   6   3p1/2 -1/2   1   5      -1.70089093        -5175.239     0.311
   6   3p3/2  1/2  -2   4      -1.65266555          970.710     0.355
   6   3p1/2  1/2   1   4      -1.70128995         5216.691    -0.355
   6   3p3/2  3/2  -2   3      -1.65227339         2971.970     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.977
                                      (S)             1.991
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000904

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04761398     -2023733.165    -0.991
   7   1s1/2  1/2  -1   2    -392.04759628      2023733.340     0.991
                                                      0.175    -0.000

   7   2s1/2 -1/2  -1   7     -43.00430686      -180153.775    -0.998
   7   2s1/2  1/2  -1   3     -43.00304170       180160.676     0.998
                                                      6.901    -0.000

   7   2p3/2 -3/2  -2   9     -35.60814442       -30275.258    -0.998
   7   2p3/2 -1/2  -2   3     -35.60781081       -10108.241    -0.331
   7   2p1/2 -1/2   1   5     -36.12776895       -52997.322     0.330
   7   2p3/2  1/2  -2   3     -35.60747762        10075.745     0.334
   7   2p1/2  1/2   1   3     -36.12809530        53028.635    -0.333
   7   2p3/2  3/2  -2   3     -35.60714484        30276.426     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94980429       -25406.556    -1.000
   7   3s1/2  1/2  -1   3      -3.94651613        25404.461     1.000
                                                     -2.095     0.000

   7   3p3/2 -3/2  -2  14      -2.03131389        -3603.776    -1.000
   7   3p3/2 -1/2  -2   4      -2.03020122        -1258.343    -0.285
   7   3p1/2 -1/2   1   5      -2.09072067        -6272.031     0.285
   7   3p3/2  1/2  -2   4      -2.02912812         1152.109     0.379
   7   3p1/2  1/2   1   4      -2.09179682         6378.738    -0.378
   7   3p3/2  3/2  -2   3      -2.02809066         3603.293     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.956
                                      (S)             4.982
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000899

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21402019     -2312161.792    -0.990
   8   1s1/2  1/2  -1   2    -430.21403490      2312160.580     0.990
                                                     -1.211     0.000

   8   2s1/2 -1/2  -1   7     -48.05521811      -209130.144    -0.998
   8   2s1/2  1/2  -1   3     -48.06275300       209087.986     0.998
                                                    -42.157     0.000

   8   2p3/2 -3/2  -2   9     -40.11067338       -35190.126    -0.998
   8   2p3/2 -1/2  -2   4     -40.11262624       -11638.630    -0.341
   8   2p1/2 -1/2   1   5     -40.74818654       -61969.779     0.340
   8   2p3/2  1/2  -2   3     -40.11459090        11821.584     0.324
   8   2p1/2  1/2   1   3     -40.74626565        61794.049    -0.323
   8   2p3/2  3/2  -2   3     -40.11656755        35183.009     0.998
                                                      0.108     0.000

   8   3s1/2 -1/2  -1  11      -4.48933916       -29938.248    -1.000
   8   3s1/2  1/2  -1   3      -4.50698099        29957.072     1.000
                                                     18.824    -0.000

   8   3p3/2 -3/2  -2  14      -2.38213359        -4284.488    -1.000
   8   3p3/2 -1/2  -2   4      -2.38705648        -1240.170    -0.508
   8   3p1/2 -1/2   1   5      -2.47110903        -7756.857     0.508
   8   3p3/2  1/2  -2   4      -2.39264184         1788.634     0.116
   8   3p1/2  1/2   1   4      -2.46549663         7204.143    -0.115
   8   3p3/2  3/2  -2   3      -2.39926081         4288.739     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -24.437
                                      (S)           -24.545
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001689


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317798958
                  INT       -0.0317798958     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002132027
                  INT       -0.0002132027     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018477
                  INT        0.0000018477     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359728535
                  INT       -0.0359728535     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007474304
                  INT       -0.0007474304     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001083653
                  INT       -0.0001083653     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140157817
                  INT       -0.0140157817     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022672612
                  INT       -0.0022672612     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000207476
                  INT       -0.0000207476     RAT   1.0000000000
 IT   4  charge   DNS        0.0061878010
                  INT        0.0061878010     RAT   1.0000000000
 IT   4  spin     DNS        0.0001533881
                  INT        0.0001533881     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000122588
                  INT        0.0000122588     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322423401
                  INT       -0.0322423401     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001682234
                  INT       -0.0001682234     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000036699
                  INT       -0.0000036699     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444191961
                  INT       -0.0444191961     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010878417
                  INT       -0.0010878417     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000618372
                  INT       -0.0000618372     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304708242
                  INT       -0.0304708242     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022958313
                  INT       -0.0022958313     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000123332
                  INT       -0.0000123332     RAT   1.0000000000
 IT   8  charge   DNS       -0.0101490286
                  INT       -0.0101490286     RAT   1.0000000000
 IT   8  spin     DNS        0.0030215776
                  INT        0.0030215776     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001446204
                  INT       -0.0001446204     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9989442778
 <SCF>:     TOTDOSEF    33.2507174602  TOTDOSEFX   33.2507174602

 <CHRDNS>:  TOTNOS       8.9989442778  DQ          -0.0010557222
 <CHRDNS>:  TOTDOS      33.2507174602  TOTDOSX     33.2507174602


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00105572 els.
 E_F CORRECTION      0.00003175
 NEW FERMI ENERGY    0.69807547


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1759   1.0499    0.0014  -0.0008  -0.00000  0.00000    -2.20 s      0.11
  p    1.7331   1.5380   -0.0134  -0.0035   0.00073  0.00001     0.02 ns     0.00
  d    1.7171   0.3341   -0.0064   0.0006  -0.00306 -0.00005    -0.01 cor    0.11
  f    0.3845   0.0601   -0.0042   0.0003  -0.00074  0.00000   -0.00
 sum   4.0105   2.9821   -0.0227  -0.0034  -0.00307 -0.00004    -2.19 v+c   -2.09
 E_band         1.28448938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2143   0.5618   -0.0005  -0.0010   0.00000  0.00000    -4.94 s      1.75
  p    2.7871   0.6780   -0.0696  -0.0009   0.00101 -0.00003    -0.03 ns    -0.01
  d   15.9140   2.5989   -0.2529  -0.0162   0.01648 -0.00043    -0.04 cor    1.74
  f    0.4070   0.0669   -0.0044   0.0003  -0.00072  0.00001   -0.00
 sum  19.3224   3.9055   -0.3275  -0.0178   0.01678 -0.00045    -5.01 v+c   -3.27
 E_band         2.19901618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2097   0.6039   -0.0002  -0.0013   0.00000  0.00000    -6.83 s      4.61
  p    2.6340   0.7423   -0.0619  -0.0019   0.00107 -0.00002    -0.00 ns    -0.02
  d   18.6804   3.5891   -0.1226  -0.0452   0.01657  0.00032     0.24 cor    4.58
  f    0.3912   0.0637   -0.0043   0.0003  -0.00070  0.00001   -0.00
 sum  21.9153   4.9991   -0.1890  -0.0482   0.01693  0.00031    -6.60 v+c   -2.02
 E_band         2.84829745 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.6355   -0.0007   0.0009   0.00000 -0.00000     6.54 s    -17.81
  p    2.5889   0.7804   -0.0664   0.0016   0.00121 -0.00004    -0.07 ns     0.08
  d   19.1971   4.6020   -0.5846   0.1290   0.07920 -0.00150    -1.10 cor  -17.73
  f    0.3762   0.0608   -0.0037   0.0003  -0.00066  0.00001   -0.00
 sum  22.3729   6.0788   -0.6553   0.1319   0.07975 -0.00153     5.37 v+c  -12.36
 E_band         3.48994428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   1.0450    0.0023  -0.0007  -0.00000  0.00000    -1.95 s      0.10
  p    1.6956   1.5402   -0.0114  -0.0032   0.00053  0.00001     0.02 ns     0.00
  d    1.9339   0.3539   -0.0218   0.0005  -0.00313 -0.00007    -0.01 cor    0.10
  f    0.3772   0.0614   -0.0066   0.0002  -0.00071  0.00000   -0.00
 sum   4.2313   3.0006   -0.0375  -0.0033  -0.00331 -0.00006    -1.94 v+c   -1.84
 E_band         1.27512699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2364   0.5564    0.0001  -0.0009  -0.00000  0.00000    -4.52 s      1.99
  p    2.5125   0.7053   -0.0556  -0.0011   0.00080 -0.00001    -0.01 ns    -0.01
  d   13.7628   2.5937   -0.1443  -0.0172   0.00959 -0.00025    -0.01 cor    1.98
  f    0.4091   0.0678   -0.0070   0.0002  -0.00074  0.00000   -0.00
 sum  16.9208   3.9232   -0.2068  -0.0191   0.00965 -0.00027    -4.54 v+c   -2.56
 E_band         2.17661341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2355   0.5977    0.0004  -0.0013  -0.00000  0.00000    -6.46 s      4.98
  p    2.3923   0.7664   -0.0491  -0.0020   0.00079 -0.00001     0.01 ns    -0.03
  d   18.0762   3.5867   -0.0537  -0.0464   0.00773  0.00038     0.26 cor    4.96
  f    0.3926   0.0647   -0.0068   0.0002  -0.00072  0.00000   -0.00
 sum  21.0965   5.0155   -0.1092  -0.0495   0.00780  0.00037    -6.19 v+c   -1.23
 E_band         2.82249794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2394   0.6275   -0.0001   0.0017  -0.00000 -0.00000    10.88 s    -24.54
  p    2.3679   0.8006   -0.0550   0.0026   0.00094 -0.00004    -0.07 ns     0.11
  d   20.9607   4.6058   -0.2521   0.2051   0.10246 -0.00266    -1.87 cor  -24.44
  f    0.3770   0.0618   -0.0060   0.0003  -0.00068  0.00000   -0.00
 sum  23.9450   6.0956   -0.3131   0.2097   0.10273 -0.00270     8.94 v+c  -15.50
 E_band         3.47018752 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2507   9.0000             0.0493           -0.00107
 E_band         4.89049026 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982104916789446     
 <SCF>:   QEL    21.905475893398034     
 <SCF>:   QEL    22.999066747380180     
 <SCF>:   QEL    24.078800822212600     
 <SCF>:   QEL    13.000609125441995     
 <SCF>:   QEL    21.923150512086714     
 <SCF>:   QEL    23.015453844974978     
 <SCF>:   QEL    24.095642567105788     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98210  -0.01790  -0.00000    1  -0.00301   0.00211
       2   721  22  21.90548  -0.09452  -0.00000    1  -0.00301   0.00211
       3   721  23  22.99907  -0.00093   0.00000    1  -0.00301   0.00211
       4   721  24  24.07880   0.07880  -0.00000    1  -0.00301   0.00211
       5   721  13  13.00061   0.00061  -0.00000    2   0.00301  -0.00211
       6   721  22  21.92315  -0.07685   0.00000    2   0.00301  -0.00211
       7   721  23  23.01545   0.01545  -0.00000    2   0.00301  -0.00211
       8   721  24  24.09564   0.09564  -0.00000    2   0.00301  -0.00211

     total energy       -3090.29879346

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  9.4356D-04     B =  5.1678D-04
     rms-error for type  2:  V =  2.2406D-03     B =  4.6000D-04
     rms-error for type  3:  V =  3.2569D-03     B =  4.4754D-04
     rms-error for type  4:  V =  3.4051D-03     B =  7.1119D-03
     rms-error for type  5:  V =  1.5750D-03     B =  4.8557D-04
     rms-error for type  6:  V =  9.5642D-04     B =  7.6145D-04
     rms-error for type  7:  V =  2.0774D-03     B =  9.2535D-04
     rms-error for type  8:  V =  2.4353D-03     B =  5.8874D-03
     iter.  24     average:  V =  3.4051D-03     B =  7.1119D-03

     execution time for last iteration        11.170 sec


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


 *******************************************************************************
  24 ERR 0.341E-02 0.711E-02 EF  0.69808  0.00003 D  33.251 M   0.0493  -0.0011
     ETOT      -3090.29879346    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392901     2     2    core     -
          Al     1  13   2  s  1/2      -6.755164     2     4    core     -
          Al     1  13   2  p  1/2      -3.998258
          Al     1  13   2  p  3/2      -3.965928     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630167     2     2    core     -
          Ti     2  22   2  s  1/2     -38.141748     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697479
          Ti     2  22   2  p  3/2     -31.274486     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378003     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693653
          Ti     2  22   3  p  3/2      -1.645509     6    18    core     -

          V      3  23   1  s  1/2    -392.037893     2     2    core     -
          V      3  23   2  s  1/2     -42.993737     2     4    core     -
          V      3  23   2  p  1/2     -36.118022
          V      3  23   2  p  3/2     -35.597734     6    10    core     -
          V      3  23   3  s  1/2      -3.940069     2    12    core     -
          V      3  23   3  p  1/2      -2.083605
          V      3  23   3  p  3/2      -2.022142     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207668     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053050     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741243
          Cr     4  24   2  p  3/2     -40.107653     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492975     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462529
          Cr     4  24   3  p  3/2      -2.385806     6    18    core     -

          Al     5  13   1  s  1/2    -109.402682     2     2    core     -
          Al     5  13   2  s  1/2      -6.762385     2     4    core     -
          Al     5  13   2  p  1/2      -4.005565
          Al     5  13   2  p  3/2      -3.973222     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640162     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152593     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708232
          Ti     6  22   2  p  3/2     -31.285243     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386131     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701094
          Ti     6  22   3  p  3/2      -1.652882     6    18    core     -

          V      7  23   1  s  1/2    -392.047579     2     2    core     -
          V      7  23   2  s  1/2     -43.003671     2     4    core     -
          V      7  23   2  p  1/2     -36.127925
          V      7  23   2  p  3/2     -35.607638     6    10    core     -
          V      7  23   3  s  1/2      -3.948167     2    12    core     -
          V      7  23   3  p  1/2      -2.091228
          V      7  23   3  p  3/2      -2.029709     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213913     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058926     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747148
          Cr     8  24   2  p  3/2     -40.113554     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498161     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467456
          Cr     8  24   3  p  3/2      -2.390699     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39293128      -345272.374    -0.997
   1   1s1/2  1/2  -1   2    -109.39287141       345272.482     0.997
                                                      0.108    -0.000

   1   2s1/2 -1/2  -1  12      -6.75519966       -23340.784    -1.000
   1   2s1/2  1/2  -1   3      -6.75512829        23340.781     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96597114        -3544.744    -1.000
   1   2p3/2 -1/2  -2   4      -3.96594205        -1184.256    -0.331
   1   2p1/2 -1/2   1   5      -3.99824393        -6003.982     0.331
   1   2p3/2  1/2  -2   3      -3.96591301         1178.930     0.336
   1   2p1/2  1/2   1   3      -3.99827295         6009.297    -0.335
   1   2p3/2  3/2  -2   3      -3.96588403         3544.756     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.105
  *********************************************************


          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    -355.63017200     -1761354.606    -0.992
   2   1s1/2  1/2  -1   2    -355.63016269      1761354.611     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.14192920      -154127.567    -0.999
   2   2s1/2  1/2  -1   3     -38.14156742       154129.502     0.999
                                                      1.935    -0.000

   2   2p3/2 -3/2  -2  10     -31.27462971       -25845.917    -0.998
   2   2p3/2 -1/2  -2   3     -31.27453367        -8620.279    -0.332
   2   2p1/2 -1/2   1   5     -31.69743220       -45062.675     0.331
   2   2p3/2  1/2  -2   3     -31.27443766         8610.452     0.333
   2   2p1/2  1/2   1   3     -31.69752636        45072.169    -0.333
   2   2p3/2  3/2  -2   3     -31.27434170        25846.247     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.37853598       -21230.887    -1.000
   2   3s1/2  1/2  -1   3      -3.37746938        21230.695     1.000
                                                     -0.191     0.000

   2   3p3/2 -3/2  -2  14      -1.64603890        -2968.653    -1.000
   2   3p3/2 -1/2  -2   4      -1.64568058        -1008.468    -0.313
   2   3p1/2 -1/2   1   5      -1.69348159        -5172.016     0.313
   2   3p3/2  1/2  -2   3      -1.64532755          971.789     0.353
   2   3p1/2  1/2   1   3      -1.69383499         5208.736    -0.352
   2   3p3/2  3/2  -2   3      -1.64497960         2968.602     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.736
                                      (S)             1.749
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000845

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03790209     -2023733.031    -0.991
   3   1s1/2  1/2  -1   2    -392.03788372      2023733.187     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.99431833      -180153.885    -0.998
   3   2s1/2  1/2  -1   3     -42.99315498       180160.219     0.998
                                                      6.334    -0.000

   3   2p3/2 -3/2  -2   9     -35.59819433       -30275.339    -0.998
   3   2p3/2 -1/2  -2   3     -35.59788743       -10106.946    -0.331
   3   2p1/2 -1/2   1   5     -36.11787263       -52998.644     0.330
   3   2p3/2  1/2  -2   3     -35.59758088        10077.048     0.334
   3   2p1/2  1/2   1   3     -36.11817291        53027.456    -0.333
   3   2p3/2  3/2  -2   3     -35.59727468        30276.411     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94158326       -25395.157    -1.000
   3   3s1/2  1/2  -1   3      -3.93855488        25393.268     1.000
                                                     -1.888     0.000

   3   3p3/2 -3/2  -2  14      -2.02362719        -3601.017    -1.000
   3   3p3/2 -1/2  -2   4      -2.02260478        -1252.648    -0.289
   3   3p1/2 -1/2   1   5      -2.08314138        -6272.185     0.289
   3   3p3/2  1/2  -2   4      -2.02161587         1154.767     0.375
   3   3p1/2  1/2   1   4      -2.08413306         6370.491    -0.375
   3   3p3/2  3/2  -2   3      -2.02065736         3600.582     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.577
                                      (S)             4.602
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000896

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20766791     -2312160.414    -0.990
   4   1s1/2  1/2  -1   1    -430.20766750      2312159.552     0.990
                                                     -0.862     0.000

   4   2s1/2 -1/2  -1   7     -48.05030969      -209123.786    -0.998
   4   2s1/2  1/2  -1   3     -48.05579140       209093.011     0.998
                                                    -30.774     0.000

   4   2p3/2 -3/2  -2   9     -40.10551092       -35189.005    -0.998
   4   2p3/2 -1/2  -2   4     -40.10693256       -11662.983    -0.339
   4   2p1/2 -1/2   1   5     -40.74194747       -61946.069     0.338
   4   2p3/2  1/2  -2   3     -40.10836044        11795.945     0.327
   4   2p1/2  1/2   1   3     -40.74055154        61818.380    -0.326
   4   2p3/2  3/2  -2   3     -40.10979465        35183.811     0.998
                                                      0.079     0.000

   4   3s1/2 -1/2  -1  11      -4.48656504       -29934.829    -1.000
   4   3s1/2  1/2  -1   3      -4.49938557        29948.831     1.000
                                                     14.003    -0.000

   4   3p3/2 -3/2  -2  14      -2.37958779        -4283.485    -1.000
   4   3p3/2 -1/2  -2   4      -2.38330858        -1276.567    -0.465
   4   3p1/2 -1/2   1   5      -2.46503694        -7716.783     0.465
   4   3p3/2  1/2  -2   4      -2.38740589         1671.536     0.178
   4   3p1/2  1/2   1   4      -2.46091952         7318.651    -0.178
   4   3p3/2  3/2  -2   3      -2.39202379         4286.649     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -17.555
                                      (S)           -17.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001318

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40271027      -345273.890    -0.997
   5   1s1/2  1/2  -1   2    -109.40265412       345273.987     0.997
                                                      0.097    -0.000

   5   2s1/2 -1/2  -1  12      -6.76241791       -23346.158    -1.000
   5   2s1/2  1/2  -1   3      -6.76235118        23346.156     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97326270        -3546.030    -1.000
   5   2p3/2 -1/2  -2   4      -3.97323554        -1184.508    -0.331
   5   2p1/2 -1/2   1   5      -4.00555194        -6006.317     0.331
   5   2p3/2  1/2  -2   3      -3.97320842         1179.534     0.335
   5   2p1/2  1/2   1   3      -4.00557904         6011.279    -0.335
   5   2p3/2  3/2  -2   3      -3.97318135         3546.042     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.095
  *********************************************************


          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    -355.64016712     -1761353.916    -0.992
   6   1s1/2  1/2  -1   2    -355.64015756      1761353.939     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.15279616      -154127.096    -0.999
   6   2s1/2  1/2  -1   3     -38.15239022       154129.273     0.999
                                                      2.177    -0.000

   6   2p3/2 -3/2  -2  10     -31.28540434       -25845.684    -0.998
   6   2p3/2 -1/2  -2   3     -31.28529650        -8620.813    -0.332
   6   2p1/2 -1/2   1   5     -31.70817909       -45061.710     0.331
   6   2p3/2  1/2  -2   3     -31.28518872         8609.779     0.333
   6   2p1/2  1/2   1   3     -31.70828481        45072.369    -0.333
   6   2p3/2  3/2  -2   3     -31.28508099        25846.054     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38673039       -21245.624    -1.000
   6   3s1/2  1/2  -1   3      -3.38553218        21245.406     1.000
                                                     -0.218     0.000

   6   3p3/2 -3/2  -2  14      -1.65347664        -2972.035    -1.000
   6   3p3/2 -1/2  -2   4      -1.65307330        -1012.009    -0.311
   6   3p1/2 -1/2   1   5      -1.70090205        -5175.361     0.311
   6   3p3/2  1/2  -2   4      -1.65267666          970.806     0.355
   6   3p1/2  1/2   1   3      -1.70129911         5216.611    -0.355
   6   3p3/2  3/2  -2   3      -1.65228638         2971.978     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.967
                                      (S)             1.982
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000900

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04758783     -2023733.136    -0.991
   7   1s1/2  1/2  -1   2    -392.04757025      2023733.312     0.991
                                                      0.175    -0.000

   7   2s1/2 -1/2  -1   7     -43.00430162      -180153.742    -0.998
   7   2s1/2  1/2  -1   3     -43.00303964       180160.626     0.998
                                                      6.884    -0.000

   7   2p3/2 -3/2  -2   9     -35.60813692       -30275.250    -0.998
   7   2p3/2 -1/2  -2   3     -35.60780415       -10108.196    -0.331
   7   2p1/2 -1/2   1   5     -36.12776293       -52997.345     0.330
   7   2p3/2  1/2  -2   3     -35.60747181        10075.783     0.334
   7   2p1/2  1/2   1   3     -36.12808846        53028.578    -0.333
   7   2p3/2  3/2  -2   3     -35.60713987        30276.415     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94980714       -25406.555    -1.000
   7   3s1/2  1/2  -1   3      -3.94652721        25404.465     1.000
                                                     -2.091     0.000

   7   3p3/2 -3/2  -2  14      -2.03131629        -3603.776    -1.000
   7   3p3/2 -1/2  -2   4      -2.03020651        -1258.190    -0.286
   7   3p1/2 -1/2   1   5      -2.09072830        -6272.187     0.285
   7   3p3/2  1/2  -2   4      -2.02913610         1152.223     0.378
   7   3p1/2  1/2   1   4      -2.09180175         6378.626    -0.378
   7   3p3/2  3/2  -2   3      -2.02810116         3603.295     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.943
                                      (S)             4.969
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000896

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21390528     -2312161.713    -0.990
   8   1s1/2  1/2  -1   2    -430.21391987      2312160.509     0.990
                                                     -1.204     0.000

   8   2s1/2 -1/2  -1   7     -48.05518101      -209129.888    -0.998
   8   2s1/2  1/2  -1   3     -48.06267218       209087.975     0.998
                                                    -41.913     0.000

   8   2p3/2 -3/2  -2   9     -40.11062459       -35190.076    -0.998
   8   2p3/2 -1/2  -2   4     -40.11256619       -11639.136    -0.341
   8   2p1/2 -1/2   1   5     -40.74811435       -61969.233     0.340
   8   2p3/2  1/2  -2   3     -40.11451944        11821.029     0.324
   8   2p1/2  1/2   1   3     -40.74620461        61794.523    -0.323
   8   2p3/2  3/2  -2   3     -40.11648456        35183.000     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.48939146       -29938.204    -1.000
   8   3s1/2  1/2  -1   3      -4.50693038        29956.922     1.000
                                                     18.718    -0.000

   8   3p3/2 -3/2  -2  14      -2.38218560        -4284.482    -1.000
   8   3p3/2 -1/2  -2   4      -2.38708390        -1240.849    -0.508
   8   3p1/2 -1/2   1   5      -2.47108518        -7756.127     0.507
   8   3p3/2  1/2  -2   4      -2.39263804         1786.004     0.117
   8   3p1/2  1/2   1   4      -2.46550416         7206.746    -0.117
   8   3p3/2  3/2  -2   3      -2.39921280         4288.708     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -24.292
                                      (S)           -24.399
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001679


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317837212
                  INT       -0.0317837212     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002116662
                  INT       -0.0002116662     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018053
                  INT        0.0000018053     RAT   1.0000000001
 IT   2  charge   DNS       -0.0359460846
                  INT       -0.0359460846     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007454130
                  INT       -0.0007454130     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001074189
                  INT       -0.0001074189     RAT   1.0000000000
 IT   3  charge   DNS       -0.0140004396
                  INT       -0.0140004396     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022591722
                  INT       -0.0022591722     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000200372
                  INT       -0.0000200372     RAT   1.0000000000
 IT   4  charge   DNS        0.0061852913
                  INT        0.0061852913     RAT   1.0000000000
 IT   4  spin     DNS        0.0001384472
                  INT        0.0001384472     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000126338
                  INT        0.0000126338     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322444923
                  INT       -0.0322444923     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001671829
                  INT       -0.0001671829     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000036813
                  INT       -0.0000036813     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444101761
                  INT       -0.0444101761     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010822640
                  INT       -0.0010822640     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000611481
                  INT       -0.0000611481     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304686984
                  INT       -0.0304686984     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022796774
                  INT       -0.0022796774     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000120073
                  INT       -0.0000120073     RAT   1.0000000000
 IT   8  charge   DNS       -0.0101552375
                  INT       -0.0101552375     RAT   1.0000000000
 IT   8  spin     DNS        0.0030104059
                  INT        0.0030104059     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001435314
                  INT       -0.0001435314     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001517013
 <SCF>:     TOTDOSEF    33.2390250327  TOTDOSEFX   33.2390250327

 <CHRDNS>:  TOTNOS       9.0001517013  DQ           0.0001517013
 <CHRDNS>:  TOTDOS      33.2390250327  TOTDOSX     33.2390250327


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00015170 els.
 E_F CORRECTION     -0.00000456
 NEW FERMI ENERGY    0.69807090


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   1.0499    0.0014  -0.0008  -0.00000  0.00000    -2.18 s      0.10
  p    1.7320   1.5380   -0.0132  -0.0035   0.00073  0.00001     0.02 ns     0.00
  d    1.7171   0.3341   -0.0063   0.0006  -0.00304 -0.00005    -0.01 cor    0.10
  f    0.3844   0.0601   -0.0042   0.0003  -0.00074  0.00000   -0.00
 sum   4.0093   2.9821   -0.0224  -0.0034  -0.00305 -0.00004    -2.18 v+c   -2.07
 E_band         1.28447484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2142   0.5618   -0.0005  -0.0010   0.00000  0.00000    -4.90 s      1.75
  p    2.7856   0.6779   -0.0690  -0.0009   0.00101 -0.00003    -0.03 ns    -0.01
  d   15.9107   2.5989   -0.2516  -0.0161   0.01645 -0.00043    -0.04 cor    1.74
  f    0.4069   0.0669   -0.0044   0.0003  -0.00071  0.00001   -0.00
 sum  19.3174   3.9055   -0.3255  -0.0177   0.01675 -0.00045    -4.98 v+c   -3.24
 E_band         2.19899601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2096   0.6039   -0.0002  -0.0013   0.00000  0.00000    -6.80 s      4.60
  p    2.6324   0.7423   -0.0613  -0.0018   0.00106 -0.00002    -0.00 ns    -0.02
  d   18.6730   3.5891   -0.1214  -0.0451   0.01644  0.00032     0.24 cor    4.58
  f    0.3911   0.0637   -0.0043   0.0003  -0.00070  0.00001   -0.00
 sum  21.9061   4.9990   -0.1872  -0.0480   0.01680  0.00031    -6.56 v+c   -1.99
 E_band         2.84827202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.6355   -0.0007   0.0009   0.00000 -0.00000     6.46 s    -17.63
  p    2.5873   0.7805   -0.0657   0.0016   0.00121 -0.00004    -0.07 ns     0.08
  d   19.1874   4.6021   -0.5781   0.1277   0.07844 -0.00148    -1.09 cor  -17.56
  f    0.3761   0.0608   -0.0036   0.0003  -0.00066  0.00001   -0.00
 sum  22.3614   6.0788   -0.6481   0.1305   0.07899 -0.00152     5.31 v+c  -12.25
 E_band         3.48994455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   1.0450    0.0023  -0.0007  -0.00000  0.00000    -1.92 s      0.09
  p    1.6946   1.5402   -0.0112  -0.0032   0.00053  0.00001     0.02 ns     0.00
  d    1.9338   0.3539   -0.0217   0.0005  -0.00310 -0.00007    -0.01 cor    0.10
  f    0.3771   0.0614   -0.0065   0.0002  -0.00071  0.00000   -0.00
 sum   4.2300   3.0006   -0.0371  -0.0032  -0.00328 -0.00006    -1.92 v+c   -1.82
 E_band         1.27511549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.5564    0.0001  -0.0009  -0.00000  0.00000    -4.49 s      1.98
  p    2.5110   0.7053   -0.0550  -0.0011   0.00079 -0.00001    -0.01 ns    -0.01
  d   13.7599   2.5937   -0.1421  -0.0171   0.00952 -0.00025    -0.01 cor    1.97
  f    0.4089   0.0678   -0.0069   0.0002  -0.00074  0.00000   -0.00
 sum  16.9162   3.9231   -0.2039  -0.0190   0.00958 -0.00026    -4.50 v+c   -2.54
 E_band         2.17659726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5977    0.0004  -0.0013  -0.00000  0.00000    -6.42 s      4.97
  p    2.3908   0.7664   -0.0486  -0.0020   0.00078 -0.00000     0.01 ns    -0.03
  d   18.0714   3.5867   -0.0518  -0.0461   0.00762  0.00038     0.26 cor    4.94
  f    0.3924   0.0647   -0.0068   0.0001  -0.00071  0.00000   -0.00
 sum  21.0901   5.0154   -0.1067  -0.0493   0.00769  0.00038    -6.15 v+c   -1.21
 E_band         2.82247530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2394   0.6275   -0.0001   0.0017  -0.00000 -0.00000    10.83 s    -24.40
  p    2.3664   0.8006   -0.0544   0.0026   0.00094 -0.00004    -0.07 ns     0.11
  d   20.9546   4.6058   -0.2492   0.2040   0.10186 -0.00264    -1.86 cor  -24.29
  f    0.3769   0.0618   -0.0059   0.0003  -0.00067  0.00000   -0.00
 sum  23.9373   6.0957   -0.3096   0.2086   0.10213 -0.00268     8.90 v+c  -15.39
 E_band         3.47017577 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2390   9.0000             0.0489           -0.00106
 E_band         4.89045996 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982098007786014     
 <SCF>:   QEL    21.905458003506386     
 <SCF>:   QEL    22.999049191272039     
 <SCF>:   QEL    24.078840099640022     
 <SCF>:   QEL    13.000613681722372     
 <SCF>:   QEL    21.923142426010859     
 <SCF>:   QEL    23.015444396009514     
 <SCF>:   QEL    24.095658169241069     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98210  -0.01790  -0.00000    1  -0.00301   0.00211
       2   721  22  21.90546  -0.09454   0.00000    1  -0.00301   0.00211
       3   721  23  22.99905  -0.00095   0.00000    1  -0.00301   0.00211
       4   721  24  24.07884   0.07884   0.00000    1  -0.00301   0.00211
       5   721  13  13.00061   0.00061  -0.00000    2   0.00301  -0.00211
       6   721  22  21.92314  -0.07686   0.00000    2   0.00301  -0.00211
       7   721  23  23.01544   0.01544  -0.00000    2   0.00301  -0.00211
       8   721  24  24.09566   0.09566   0.00000    2   0.00301  -0.00211

     total energy       -3090.29879503

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750674
 *******************************************************************************

     rms-error for type  1:  V =  1.0037D-03     B =  5.1555D-04
     rms-error for type  2:  V =  1.9499D-03     B =  4.6687D-04
     rms-error for type  3:  V =  3.0234D-03     B =  4.6421D-04
     rms-error for type  4:  V =  2.8453D-03     B =  7.0398D-03
     rms-error for type  5:  V =  1.5051D-03     B =  4.8282D-04
     rms-error for type  6:  V =  8.2129D-04     B =  7.6675D-04
     rms-error for type  7:  V =  1.9666D-03     B =  9.4425D-04
     rms-error for type  8:  V =  2.1670D-03     B =  5.8301D-03
     iter.  25     average:  V =  3.0234D-03     B =  7.0398D-03

     execution time for last iteration        11.121 sec


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


 *******************************************************************************
  25 ERR 0.302E-02 0.704E-02 EF  0.69807 -0.00000 D  33.239 M   0.0489  -0.0011
     ETOT      -3090.29879503    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392990     2     2    core     -
          Al     1  13   2  s  1/2      -6.755126     2     4    core     -
          Al     1  13   2  p  1/2      -3.998229
          Al     1  13   2  p  3/2      -3.965898     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630640     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142033     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697789
          Ti     2  22   2  p  3/2     -31.274793     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378053     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693694
          Ti     2  22   3  p  3/2      -1.645549     6    18    core     -

          V      3  23   1  s  1/2    -392.038311     2     2    core     -
          V      3  23   2  s  1/2     -42.994002     2     4    core     -
          V      3  23   2  p  1/2     -36.118309
          V      3  23   2  p  3/2     -35.598020     6    10    core     -
          V      3  23   3  s  1/2      -3.940115     2    12    core     -
          V      3  23   3  p  1/2      -2.083644
          V      3  23   3  p  3/2      -2.022179     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208000     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053240     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741453
          Cr     4  24   2  p  3/2     -40.107861     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492993     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462548
          Cr     4  24   3  p  3/2      -2.385823     6    18    core     -

          Al     5  13   1  s  1/2    -109.402742     2     2    core     -
          Al     5  13   2  s  1/2      -6.762338     2     4    core     -
          Al     5  13   2  p  1/2      -4.005526
          Al     5  13   2  p  3/2      -3.973183     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640567     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152830     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708491
          Ti     6  22   2  p  3/2     -31.285500     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386178     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701134
          Ti     6  22   3  p  3/2      -1.652920     6    18    core     -

          V      7  23   1  s  1/2    -392.047934     2     2    core     -
          V      7  23   2  s  1/2     -43.003889     2     4    core     -
          V      7  23   2  p  1/2     -36.128162
          V      7  23   2  p  3/2     -35.607874     6    10    core     -
          V      7  23   3  s  1/2      -3.948207     2    12    core     -
          V      7  23   3  p  1/2      -2.091263
          V      7  23   3  p  3/2      -2.029743     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214240     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059110     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747351
          Cr     8  24   2  p  3/2     -40.113757     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498182     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467478
          Cr     8  24   3  p  3/2      -2.390720     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301700      -345272.469    -0.997
   1   1s1/2  1/2  -1   2    -109.39296382       345272.566     0.997
                                                      0.097    -0.000

   1   2s1/2 -1/2  -1  12      -6.75515762       -23340.852    -1.000
   1   2s1/2  1/2  -1   3      -6.75509413        23340.850     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96593704        -3544.764    -1.000
   1   2p3/2 -1/2  -2   4      -3.96591114        -1183.969    -0.331
   1   2p1/2 -1/2   1   5      -3.99821639        -6004.309     0.331
   1   2p3/2  1/2  -2   3      -3.96588529         1179.227     0.335
   1   2p1/2  1/2   1   3      -3.99824223         6009.042    -0.335
   1   2p3/2  3/2  -2   3      -3.96585947         3544.775     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.095
  *********************************************************


          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    -355.63064457     -1761354.815    -0.992
   2   1s1/2  1/2  -1   2    -355.63063560      1761354.827     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.14220568      -154128.044    -0.999
   2   2s1/2  1/2  -1   3     -38.14186046       154129.891     0.999
                                                      1.847    -0.000

   2   2p3/2 -3/2  -2  10     -31.27493086       -25846.018    -0.998
   2   2p3/2 -1/2  -2   3     -31.27483915        -8620.088    -0.332
   2   2p1/2 -1/2   1   5     -31.69774365       -45063.051     0.331
   2   2p3/2  1/2  -2   3     -31.27474747         8610.704     0.333
   2   2p1/2  1/2   1   3     -31.69783357        45072.117    -0.332
   2   2p3/2  3/2  -2   3     -31.27465583        25846.333     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37856229       -21231.296    -1.000
   2   3s1/2  1/2  -1   3      -3.37754325        21231.113     1.000
                                                     -0.182     0.000

   2   3p3/2 -3/2  -2  14      -1.64605518        -2968.734    -1.000
   2   3p3/2 -1/2  -2   4      -1.64571297        -1007.632    -0.314
   2   3p1/2 -1/2   1   5      -1.69353016        -5173.026     0.314
   2   3p3/2  1/2  -2   3      -1.64537560          972.580     0.352
   2   3p1/2  1/2   1   3      -1.69386788         5208.116    -0.352
   2   3p3/2  3/2  -2   3      -1.64504286         2968.687     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.664
                                      (S)             1.677
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000815

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03831946     -2023733.203    -0.991
   3   1s1/2  1/2  -1   2    -392.03830264      2023733.360     0.991
                                                      0.157    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457706      -180154.309    -0.998
   3   2s1/2  1/2  -1   3     -42.99342729       180160.580     0.998
                                                      6.271    -0.000

   3   2p3/2 -3/2  -2   9     -35.59847394       -30275.427    -0.998
   3   2p3/2 -1/2  -2   3     -35.59817074       -10106.792    -0.331
   3   2p1/2 -1/2   1   5     -36.11816116       -52998.962     0.330
   3   2p3/2  1/2  -2   3     -35.59786789        10077.255     0.334
   3   2p1/2  1/2   1   3     -36.11845780        53027.425    -0.333
   3   2p3/2  3/2  -2   3     -35.59756538        30276.488     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94161143       -25395.579    -1.000
   3   3s1/2  1/2  -1   3      -3.93861804        25393.697     1.000
                                                     -1.882     0.000

   3   3p3/2 -3/2  -2  14      -2.02364657        -3601.102    -1.000
   3   3p3/2 -1/2  -2   4      -2.02263653        -1252.022    -0.290
   3   3p1/2 -1/2   1   5      -2.08318474        -6272.990     0.290
   3   3p3/2  1/2  -2   4      -2.02165919         1155.290     0.375
   3   3p1/2  1/2   1   4      -2.08416482         6370.145    -0.374
   3   3p3/2  3/2  -2   3      -2.02071157         3600.669     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.521
                                      (S)             4.545
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000884

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20800085     -2312160.533    -0.990
   4   1s1/2  1/2  -1   1    -430.20799964      2312159.785     0.990
                                                     -0.749     0.000

   4   2s1/2 -1/2  -1   7     -48.05085103      -209122.191    -0.998
   4   2s1/2  1/2  -1   3     -48.05562818       209095.365     0.998
                                                    -26.826     0.000

   4   2p3/2 -3/2  -2   9     -40.10599421       -35188.752    -0.998
   4   2p3/2 -1/2  -2   4     -40.10723371       -11671.401    -0.338
   4   2p1/2 -1/2   1   5     -40.74206558       -61938.154     0.337
   4   2p3/2  1/2  -2   3     -40.10847795        11787.261     0.327
   4   2p1/2  1/2   1   3     -40.74084919        61826.891    -0.326
   4   2p3/2  3/2  -2   3     -40.10972698        35184.224     0.998
                                                      0.068     0.000

   4   3s1/2 -1/2  -1  11      -4.48740925       -29935.899    -1.000
   4   3s1/2  1/2  -1   3      -4.49857711        29948.149     1.000
                                                     12.250    -0.000

   4   3p3/2 -3/2  -2  14      -2.38040773        -4283.716    -1.000
   4   3p3/2 -1/2  -2   4      -2.38369352        -1291.562    -0.450
   4   3p1/2 -1/2   1   5      -2.46468638        -7701.661     0.449
   4   3p3/2  1/2  -2   4      -2.38727206         1634.735     0.199
   4   3p1/2  1/2   1   4      -2.46109024         7355.720    -0.199
   4   3p3/2  3/2  -2   3      -2.39123886         4286.484     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -15.256
                                      (S)           -15.324
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001146

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40276631      -345273.971    -0.997
   5   1s1/2  1/2  -1   2    -109.40271734       345274.059     0.997
                                                      0.087    -0.000

   5   2s1/2 -1/2  -1  12      -6.76236712       -23346.200    -1.000
   5   2s1/2  1/2  -1   3      -6.76230866        23346.199     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97321852        -3546.045    -1.000
   5   2p3/2 -1/2  -2   4      -3.97319469        -1184.206    -0.331
   5   2p1/2 -1/2   1   5      -4.00551454        -6006.646     0.331
   5   2p3/2  1/2  -2   3      -3.97317088         1179.841     0.335
   5   2p1/2  1/2   1   3      -4.00553832         6011.002    -0.335
   5   2p3/2  3/2  -2   3      -3.97314711         3546.055     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          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    -355.64057129     -1761354.106    -0.992
   6   1s1/2  1/2  -1   2    -355.64056218      1761354.132     0.992
                                                      0.027    -0.000

   6   2s1/2 -1/2  -1   8     -38.15301934      -154127.546    -0.999
   6   2s1/2  1/2  -1   3     -38.15264157       154129.573     0.999
                                                      2.026    -0.000

   6   2p3/2 -3/2  -2  10     -31.28565063       -25845.779    -0.998
   6   2p3/2 -1/2  -2   3     -31.28555021        -8620.460    -0.332
   6   2p1/2 -1/2   1   5     -31.70844160       -45062.218     0.331
   6   2p3/2  1/2  -2   3     -31.28544983         8610.185     0.333
   6   2p1/2  1/2   1   3     -31.70854005        45072.144    -0.333
   6   2p3/2  3/2  -2   3     -31.28534951        25846.123     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38673587       -21245.928    -1.000
   6   3s1/2  1/2  -1   3      -3.38561913        21245.729     1.000
                                                     -0.199     0.000

   6   3p3/2 -3/2  -2  14      -1.65347513        -2972.095    -1.000
   6   3p3/2 -1/2  -2   4      -1.65309945        -1010.541    -0.313
   6   3p1/2 -1/2   1   5      -1.70095437        -5176.963     0.312
   6   3p3/2  1/2  -2   3      -1.65272959          972.123     0.353
   6   3p1/2  1/2   1   3      -1.70132461         5215.422    -0.353
   6   3p3/2  3/2  -2   3      -1.65236528         2972.044     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.841
                                      (S)             1.854
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000851

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04794219     -2023733.297    -0.991
   7   1s1/2  1/2  -1   2    -392.04792644      2023733.468     0.991
                                                      0.171    -0.000

   7   2s1/2 -1/2  -1   7     -43.00449903      -180154.188    -0.998
   7   2s1/2  1/2  -1   3     -43.00327799       180160.860     0.998
                                                      6.672    -0.000

   7   2p3/2 -3/2  -2   9     -35.60835584       -30275.340    -0.998
   7   2p3/2 -1/2  -2   3     -35.60803401       -10107.686    -0.331
   7   2p1/2 -1/2   1   5     -36.12800491       -52997.987     0.330
   7   2p3/2  1/2  -2   3     -35.60771257        10076.336     0.334
   7   2p1/2  1/2   1   3     -36.12831974        53028.193    -0.333
   7   2p3/2  3/2  -2   3     -35.60739151        30276.469     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94979446       -25406.846    -1.000
   7   3s1/2  1/2  -1   3      -3.94662041        25404.807     1.000
                                                     -2.039     0.000

   7   3p3/2 -3/2  -2  14      -2.03129831        -3603.833    -1.000
   7   3p3/2 -1/2  -2   4      -2.03022570        -1256.234    -0.287
   7   3p1/2 -1/2   1   5      -2.09077847        -6274.281     0.287
   7   3p3/2  1/2  -2   4      -2.02918989         1153.708     0.377
   7   3p1/2  1/2   1   4      -2.09181724         6377.266    -0.377
   7   3p3/2  3/2  -2   3      -2.02818735         3603.364     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.779
                                      (S)             4.804
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000868

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21423338     -2312161.846    -0.990
   8   1s1/2  1/2  -1   2    -430.21424761      2312160.735     0.990
                                                     -1.111     0.000

   8   2s1/2 -1/2  -1   7     -48.05565259      -209128.647    -0.998
   8   2s1/2  1/2  -1   3     -48.06256744       209089.964     0.998
                                                    -38.683     0.000

   8   2p3/2 -3/2  -2   9     -40.11105202       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11284514       -11645.974    -0.340
   8   2p1/2 -1/2   1   5     -40.74824289       -61962.836     0.339
   8   2p3/2  1/2  -2   3     -40.11464820        11813.879     0.325
   8   2p1/2  1/2   1   3     -40.74647998        61801.561    -0.324
   8   2p3/2  3/2  -2   3     -40.11646137        35183.352     0.998
                                                      0.099     0.000

   8   3s1/2 -1/2  -1  11      -4.49008828       -29939.085    -1.000
   8   3s1/2  1/2  -1   3      -4.50627585        29956.374     1.000
                                                     17.289    -0.000

   8   3p3/2 -3/2  -2  14      -2.38286324        -4284.670    -1.000
   8   3p3/2 -1/2  -2   4      -2.38743488        -1250.250    -0.496
   8   3p1/2 -1/2   1   5      -2.47077649        -7746.624     0.496
   8   3p3/2  1/2  -2   4      -2.39257714         1752.125     0.135
   8   3p1/2  1/2   1   4      -2.46560939         7240.845    -0.134
   8   3p3/2  3/2  -2   3      -2.39857794         4288.575     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -22.406
                                      (S)           -22.505
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317831338
                  INT       -0.0317831338     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001901400
                  INT       -0.0001901400     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014637
                  INT        0.0000014637     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359357984
                  INT       -0.0359357984     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006976574
                  INT       -0.0006976574     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000962290
                  INT       -0.0000962290     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139883293
                  INT       -0.0139883293     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021438470
                  INT       -0.0021438470     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000124986
                  INT       -0.0000124986     RAT   1.0000000000
 IT   4  charge   DNS        0.0062325300
                  INT        0.0062325300     RAT   1.0000000000
 IT   4  spin     DNS        0.0000019700
                  INT        0.0000019700     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000134383
                  INT        0.0000134383     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322429580
                  INT       -0.0322429580     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001515231
                  INT       -0.0001515231     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000035155
                  INT       -0.0000035155     RAT   1.0000000000
 IT   6  charge   DNS       -0.0444037414
                  INT       -0.0444037414     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009937978
                  INT       -0.0009937978     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000527484
                  INT       -0.0000527484     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304662052
                  INT       -0.0304662052     RAT   1.0000000000
 IT   7  spin     DNS       -0.0020641418
                  INT       -0.0020641418     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000083086
                  INT       -0.0000083086     RAT   1.0000000000
 IT   8  charge   DNS       -0.0101288712
                  INT       -0.0101288712     RAT   1.0000000000
 IT   8  spin     DNS        0.0029077137
                  INT        0.0029077137     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001324720
                  INT       -0.0001324720     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004714554
 <SCF>:     TOTDOSEF    33.2333679565  TOTDOSEFX   33.2333679565

 <CHRDNS>:  TOTNOS       9.0004714554  DQ           0.0004714554
 <CHRDNS>:  TOTDOS      33.2333679565  TOTDOSX     33.2333679565


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00047146 els.
 E_F CORRECTION     -0.00001419
 NEW FERMI ENERGY    0.69805672


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   1.0499    0.0013  -0.0007  -0.00000  0.00000    -1.94 s      0.10
  p    1.7316   1.5380   -0.0107  -0.0032   0.00066  0.00000     0.02 ns     0.00
  d    1.7170   0.3341   -0.0052   0.0006  -0.00276 -0.00005    -0.01 cor    0.10
  f    0.3844   0.0601   -0.0035   0.0003  -0.00068  0.00000   -0.00
 sum   4.0088   2.9821   -0.0181  -0.0031  -0.00277 -0.00004    -1.93 v+c   -1.83
 E_band         1.28444286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2142   0.5617   -0.0004  -0.0009   0.00000  0.00000    -4.46 s      1.68
  p    2.7853   0.6779   -0.0609  -0.0009   0.00092 -0.00003    -0.02 ns    -0.01
  d   15.9114   2.5987   -0.2343  -0.0151   0.01553 -0.00038    -0.04 cor    1.66
  f    0.4069   0.0669   -0.0037   0.0002  -0.00065  0.00001   -0.00
 sum  19.3177   3.9053   -0.2992  -0.0166   0.01580 -0.00040    -4.53 v+c   -2.86
 E_band         2.19887198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2096   0.6039   -0.0001  -0.0012   0.00000  0.00000    -6.36 s      4.55
  p    2.6320   0.7423   -0.0536  -0.0018   0.00096 -0.00002     0.00 ns    -0.02
  d   18.6727   3.5890   -0.1089  -0.0435   0.01453  0.00035     0.24 cor    4.52
  f    0.3910   0.0637   -0.0036   0.0002  -0.00064  0.00000   -0.00
 sum  21.9054   4.9989   -0.1662  -0.0463   0.01485  0.00034    -6.12 v+c   -1.59
 E_band         2.84815245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2105   0.6356   -0.0005   0.0008   0.00000 -0.00000     5.52 s    -15.32
  p    2.5866   0.7805   -0.0575   0.0013   0.00109 -0.00004    -0.06 ns     0.07
  d   19.1772   4.6023   -0.5025   0.1103   0.06900 -0.00128    -0.94 cor  -15.26
  f    0.3761   0.0608   -0.0030   0.0003  -0.00060  0.00001   -0.00
 sum  22.3505   6.0791   -0.5635   0.1126   0.06949 -0.00132     4.51 v+c  -10.74
 E_band         3.49010563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   1.0450    0.0022  -0.0006  -0.00000  0.00000    -1.61 s      0.09
  p    1.6943   1.5402   -0.0088  -0.0029   0.00046  0.00001     0.02 ns     0.00
  d    1.9338   0.3539   -0.0195   0.0004  -0.00271 -0.00006    -0.00 cor    0.09
  f    0.3771   0.0614   -0.0058   0.0001  -0.00063  0.00000   -0.00
 sum   4.2297   3.0006   -0.0320  -0.0030  -0.00287 -0.00005    -1.60 v+c   -1.51
 E_band         1.27508363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.5564    0.0003  -0.0008  -0.00000  0.00000    -4.04 s      1.85
  p    2.5107   0.7053   -0.0476  -0.0011   0.00070 -0.00001    -0.00 ns    -0.01
  d   13.7588   2.5937   -0.1150  -0.0156   0.00830 -0.00021    -0.00 cor    1.84
  f    0.4089   0.0678   -0.0061   0.0001  -0.00065 -0.00000   -0.00
 sum  16.9147   3.9231   -0.1685  -0.0175   0.00836 -0.00022    -4.04 v+c   -2.20
 E_band         2.17653144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2353   0.5977    0.0006  -0.0012  -0.00000  0.00000    -5.92 s      4.80
  p    2.3905   0.7664   -0.0417  -0.0019   0.00069 -0.00000     0.02 ns    -0.02
  d   18.0704   3.5866   -0.0302  -0.0433   0.00610  0.00039     0.25 cor    4.78
  f    0.3924   0.0647   -0.0060   0.0001  -0.00063 -0.00000   -0.00
 sum  21.0886   5.0154   -0.0774  -0.0463   0.00616  0.00038    -5.65 v+c   -0.87
 E_band         2.82240157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2393   0.6275    0.0001   0.0016  -0.00000 -0.00000    10.15 s    -22.50
  p    2.3658   0.8006   -0.0472   0.0023   0.00083 -0.00003    -0.07 ns     0.10
  d   20.9488   4.6059   -0.2200   0.1894   0.09403 -0.00244    -1.72 cor  -22.41
  f    0.3768   0.0618   -0.0052   0.0002  -0.00059  0.00000   -0.00
 sum  23.9307   6.0959   -0.2723   0.1936   0.09427 -0.00247     8.36 v+c  -14.04
 E_band         3.47033941 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2334   9.0000             0.0427           -0.00092
 E_band         4.89043400 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982089885268815     
 <SCF>:   QEL    21.905269476434199     
 <SCF>:   QEL    22.998873774232422     
 <SCF>:   QEL    24.079088724101592     
 <SCF>:   QEL    13.000600539133941     
 <SCF>:   QEL    21.923065173969245     
 <SCF>:   QEL    23.015370075901977     
 <SCF>:   QEL    24.095908617948886     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98209  -0.01791  -0.00000    1  -0.00302   0.00212
       2   721  22  21.90527  -0.09473  -0.00000    1  -0.00302   0.00212
       3   721  23  22.99887  -0.00113  -0.00000    1  -0.00302   0.00212
       4   721  24  24.07909   0.07909   0.00000    1  -0.00302   0.00212
       5   721  13  13.00060   0.00060   0.00000    2   0.00302  -0.00212
       6   721  22  21.92307  -0.07693   0.00000    2   0.00302  -0.00212
       7   721  23  23.01537   0.01537  -0.00000    2   0.00302  -0.00212
       8   721  24  24.09591   0.09591   0.00000    2   0.00302  -0.00212

     total energy       -3090.29880591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750673
 *******************************************************************************

     rms-error for type  1:  V =  8.2887D-04     B =  4.8924D-04
     rms-error for type  2:  V =  7.2779D-04     B =  5.8549D-04
     rms-error for type  3:  V =  6.9162D-04     B =  7.0448D-04
     rms-error for type  4:  V =  7.2835D-04     B =  6.1378D-03
     rms-error for type  5:  V =  1.5343D-03     B =  4.2918D-04
     rms-error for type  6:  V =  7.0931D-04     B =  8.4909D-04
     rms-error for type  7:  V =  7.3154D-04     B =  1.2072D-03
     rms-error for type  8:  V =  1.2193D-03     B =  5.1260D-03
     iter.  26     average:  V =  1.5343D-03     B =  6.1378D-03

     execution time for last iteration        11.084 sec


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


 *******************************************************************************
  26 ERR 0.153E-02 0.614E-02 EF  0.69806 -0.00001 D  33.233 M   0.0427  -0.0009
     ETOT      -3090.29880591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393030     2     2    core     -
          Al     1  13   2  s  1/2      -6.755092     2     4    core     -
          Al     1  13   2  p  1/2      -3.998198
          Al     1  13   2  p  3/2      -3.965867     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630864     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142092     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697866
          Ti     2  22   2  p  3/2     -31.274870     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378042     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693687
          Ti     2  22   3  p  3/2      -1.645542     6    18    core     -

          V      3  23   1  s  1/2    -392.038690     2     2    core     -
          V      3  23   2  s  1/2     -42.994169     2     4    core     -
          V      3  23   2  p  1/2     -36.118502
          V      3  23   2  p  3/2     -35.598211     6    10    core     -
          V      3  23   3  s  1/2      -3.940123     2    12    core     -
          V      3  23   3  p  1/2      -2.083651
          V      3  23   3  p  3/2      -2.022186     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208808     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053643     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741910
          Cr     4  24   2  p  3/2     -40.108313     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493020     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462571
          Cr     4  24   3  p  3/2      -2.385844     6    18    core     -

          Al     5  13   1  s  1/2    -109.402824     2     2    core     -
          Al     5  13   2  s  1/2      -6.762343     2     4    core     -
          Al     5  13   2  p  1/2      -4.005534
          Al     5  13   2  p  3/2      -3.973191     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640774     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152886     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708564
          Ti     6  22   2  p  3/2     -31.285572     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386171     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701130
          Ti     6  22   3  p  3/2      -1.652916     6    18    core     -

          V      7  23   1  s  1/2    -392.048275     2     2    core     -
          V      7  23   2  s  1/2     -43.004036     2     4    core     -
          V      7  23   2  p  1/2     -36.128333
          V      7  23   2  p  3/2     -35.608043     6    10    core     -
          V      7  23   3  s  1/2      -3.948216     2    12    core     -
          V      7  23   3  p  1/2      -2.091271
          V      7  23   3  p  3/2      -2.029751     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215000     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059486     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747778
          Cr     8  24   2  p  3/2     -40.114179     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498211     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467504
          Cr     8  24   3  p  3/2      -2.390744     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39305462      -345272.569    -0.997
   1   1s1/2  1/2  -1   2    -109.39300561       345272.659     0.997
                                                      0.091    -0.000

   1   2s1/2 -1/2  -1  12      -6.75512080       -23340.864    -1.000
   1   2s1/2  1/2  -1   3      -6.75506223        23340.864     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96590245        -3544.771    -1.000
   1   2p3/2 -1/2  -2   4      -3.96587853        -1183.789    -0.331
   1   2p1/2 -1/2   1   5      -3.99818582        -6004.503     0.331
   1   2p3/2  1/2  -2   3      -3.96585465         1179.409     0.335
   1   2p1/2  1/2   1   3      -3.99820969         6008.874    -0.335
   1   2p3/2  3/2  -2   3      -3.96583080         3544.782     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          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    -355.63086790     -1761355.042    -0.992
   2   1s1/2  1/2  -1   2    -355.63085913      1761355.058     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.14226058      -154128.362    -0.999
   2   2s1/2  1/2  -1   3     -38.14192286       154130.170     0.999
                                                      1.808    -0.000

   2   2p3/2 -3/2  -2  10     -31.27500435       -25846.091    -0.998
   2   2p3/2 -1/2  -2   3     -31.27491459        -8620.012    -0.332
   2   2p1/2 -1/2   1   5     -31.69782230       -45063.268     0.331
   2   2p3/2  1/2  -2   3     -31.27482486         8610.827     0.333
   2   2p1/2  1/2   1   3     -31.69791031        45072.142    -0.332
   2   2p3/2  3/2  -2   3     -31.27473518        25846.399     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37854117       -21231.247    -1.000
   2   3s1/2  1/2  -1   3      -3.37754329        21231.069     1.000
                                                     -0.178     0.000

   2   3p3/2 -3/2  -2  14      -1.64603765        -2968.722    -1.000
   2   3p3/2 -1/2  -2   4      -1.64570259        -1007.245    -0.315
   2   3p1/2 -1/2   1   5      -1.69352615        -5173.390     0.315
   2   3p3/2  1/2  -2   3      -1.64537216          972.915     0.351
   2   3p1/2  1/2   1   3      -1.69385692         5207.757    -0.351
   2   3p3/2  3/2  -2   3      -1.64504617         2968.676     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.634
                                      (S)             1.646
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000804

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03869824     -2023733.496    -0.991
   3   1s1/2  1/2  -1   2    -392.03868239      2023733.655     0.991
                                                      0.159    -0.000

   3   2s1/2 -1/2  -1   7     -42.99474412      -180154.755    -0.998
   3   2s1/2  1/2  -1   3     -42.99359403       180161.034     0.998
                                                      6.280    -0.000

   3   2p3/2 -3/2  -2   9     -35.59866537       -30275.526    -0.998
   3   2p3/2 -1/2  -2   3     -35.59836218       -10106.825    -0.331
   3   2p1/2 -1/2   1   5     -36.11835453       -52999.138     0.330
   3   2p3/2  1/2  -2   3     -35.59805933        10077.289     0.334
   3   2p1/2  1/2   1   3     -36.11865116        53027.598    -0.333
   3   2p3/2  3/2  -2   3     -35.59775683        30276.589     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94162010       -25395.729    -1.000
   3   3s1/2  1/2  -1   3      -3.93862558        25393.835     1.000
                                                     -1.894     0.000

   3   3p3/2 -3/2  -2  14      -2.02365403        -3601.130    -1.000
   3   3p3/2 -1/2  -2   4      -2.02264373        -1252.045    -0.290
   3   3p1/2 -1/2   1   5      -2.08319220        -6273.023     0.290
   3   3p3/2  1/2  -2   4      -2.02166614         1155.288     0.375
   3   3p1/2  1/2   1   4      -2.08417255         6370.205    -0.374
   3   3p3/2  3/2  -2   3      -2.02071829         3600.694     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.520
                                      (S)             4.545
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000884

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20880915     -2312161.045    -0.990
   4   1s1/2  1/2  -1   2    -430.20880712      2312160.372     0.990
                                                     -0.673     0.000

   4   2s1/2 -1/2  -1   7     -48.05148669      -209121.852    -0.998
   4   2s1/2  1/2  -1   3     -48.05579883       209097.627     0.998
                                                    -24.225     0.000

   4   2p3/2 -3/2  -2   9     -40.10662898       -35188.741    -0.998
   4   2p3/2 -1/2  -2   4     -40.10774810       -11677.024    -0.337
   4   2p1/2 -1/2   1   5     -40.74246247       -61933.188     0.336
   4   2p3/2  1/2  -2   3     -40.10887109        11781.592     0.328
   4   2p1/2  1/2   1   3     -40.74136464        61832.770    -0.327
   4   2p3/2  3/2  -2   3     -40.10999798        35184.652     0.998
                                                      0.062     0.000

   4   3s1/2 -1/2  -1  11      -4.48798208       -29936.973    -1.000
   4   3s1/2  1/2  -1   3      -4.49805854        29948.087     1.000
                                                     11.114    -0.000

   4   3p3/2 -3/2  -2  14      -2.38095895        -4283.944    -1.000
   4   3p3/2 -1/2  -2   4      -2.38395033        -1302.196    -0.439
   4   3p1/2 -1/2   1   5      -2.46447257        -7691.108     0.439
   4   3p3/2  1/2  -2   4      -2.38718379         1611.324     0.213
   4   3p1/2  1/2   1   4      -2.46122314         7379.467    -0.213
   4   3p3/2  3/2  -2   3      -2.39072959         4286.456     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.722
                                      (S)           -13.784
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001030

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40284628      -345274.071    -0.997
   5   1s1/2  1/2  -1   2    -109.40280180       345274.153     0.997
                                                      0.081    -0.000

   5   2s1/2 -1/2  -1  12      -6.76236960       -23346.221    -1.000
   5   2s1/2  1/2  -1   3      -6.76231631        23346.223     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97322324        -3546.054    -1.000
   5   2p3/2 -1/2  -2   4      -3.97320147        -1184.019    -0.331
   5   2p1/2 -1/2   1   5      -4.00552348        -6006.852     0.331
   5   2p3/2  1/2  -2   3      -3.97317974         1180.032     0.335
   5   2p1/2  1/2   1   3      -4.00554520         6010.829    -0.335
   5   2p3/2  3/2  -2   3      -3.97315803         3546.064     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          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    -355.64077841     -1761354.318    -0.992
   6   1s1/2  1/2  -1   2    -355.64076963      1761354.347     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.15306761      -154127.858    -0.999
   6   2s1/2  1/2  -1   3     -38.15270426       154129.808     0.999
                                                      1.950    -0.000

   6   2p3/2 -3/2  -2  10     -31.28571668       -25845.849    -0.998
   6   2p3/2 -1/2  -2   3     -31.28562006        -8620.286    -0.332
   6   2p1/2 -1/2   1   5     -31.70851638       -45062.517     0.331
   6   2p3/2  1/2  -2   3     -31.28552348         8610.400     0.333
   6   2p1/2  1/2   1   3     -31.70861111        45072.068    -0.333
   6   2p3/2  3/2  -2   3     -31.28542695        25846.180     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38670852       -21245.883    -1.000
   6   3s1/2  1/2  -1   3      -3.38563316        21245.693     1.000
                                                     -0.189     0.000

   6   3p3/2 -3/2  -2  14      -1.65345084        -2972.084    -1.000
   6   3p3/2 -1/2  -2   4      -1.65308918        -1009.786    -0.313
   6   3p1/2 -1/2   1   5      -1.70095673        -5177.701     0.313
   6   3p3/2  1/2  -2   3      -1.65273290          972.780     0.353
   6   3p1/2  1/2   1   3      -1.70131335         5214.744    -0.353
   6   3p3/2  3/2  -2   3      -1.65238178         2972.036     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.777
                                      (S)             1.791
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000828

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04828203     -2023733.567    -0.991
   7   1s1/2  1/2  -1   2    -392.04826745      2023733.738     0.991
                                                      0.171    -0.000

   7   2s1/2 -1/2  -1   7     -43.00463953      -180154.628    -0.998
   7   2s1/2  1/2  -1   3     -43.00343285       180161.229     0.998
                                                      6.601    -0.000

   7   2p3/2 -3/2  -2   9     -35.60851983       -30275.437    -0.998
   7   2p3/2 -1/2  -2   3     -35.60820189       -10107.526    -0.331
   7   2p1/2 -1/2   1   5     -36.12817835       -52998.328     0.330
   7   2p3/2  1/2  -2   3     -35.60788432        10076.554     0.334
   7   2p1/2  1/2   1   3     -36.12848937        53028.168    -0.333
   7   2p3/2  3/2  -2   3     -35.60756713        30276.554     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94978481       -25406.958    -1.000
   7   3s1/2  1/2  -1   3      -3.94664768        25404.931     1.000
                                                     -2.027     0.000

   7   3p3/2 -3/2  -2  14      -2.03128802        -3603.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03022842        -1255.551    -0.288
   7   3p1/2 -1/2   1   5      -2.09079212        -6275.013     0.287
   7   3p3/2  1/2  -2   4      -2.02920475         1154.230     0.377
   7   3p1/2  1/2   1   4      -2.09181873         6376.790    -0.376
   7   3p3/2  3/2  -2   3      -2.02821358         3603.389     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.720
                                      (S)             4.745
  *********************************************************


          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    -430.21499314     -2312162.339    -0.990
   8   1s1/2  1/2  -1   2    -430.21500688      2312161.290     0.990
                                                     -1.048     0.000

   8   2s1/2 -1/2  -1   7     -48.05621754      -209128.494    -0.998
   8   2s1/2  1/2  -1   3     -48.06275417       209091.926     0.998
                                                    -36.568     0.000

   8   2p3/2 -3/2  -2   9     -40.11162275       -35189.901    -0.998
   8   2p3/2 -1/2  -2   4     -40.11331832       -11650.519    -0.340
   8   2p1/2 -1/2   1   5     -40.74862036       -61958.881     0.339
   8   2p3/2  1/2  -2   3     -40.11502277        11809.240     0.326
   8   2p1/2  1/2   1   3     -40.74695387        61806.427    -0.324
   8   2p3/2  3/2  -2   3     -40.11673624        35183.728     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49056112       -29939.994    -1.000
   8   3s1/2  1/2  -1   3      -4.50586144        29956.365     1.000
                                                     16.370    -0.000

   8   3p3/2 -3/2  -2  14      -2.38331829        -4284.863    -1.000
   8   3p3/2 -1/2  -2   4      -2.38767106        -1256.860    -0.488
   8   3p1/2 -1/2   1   5      -2.47058908        -7740.097     0.488
   8   3p3/2  1/2  -2   4      -2.39254062         1730.447     0.146
   8   3p1/2  1/2   1   4      -2.46569599         7262.812    -0.146
   8   3p3/2  3/2  -2   3      -2.39817064         4288.561     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -21.153
                                      (S)           -21.246
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001469


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317802766
                  INT       -0.0317802766     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001755944
                  INT       -0.0001755944     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012216
                  INT        0.0000012216     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359335740
                  INT       -0.0359335740     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006704607
                  INT       -0.0006704607     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000885457
                  INT       -0.0000885457     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139832843
                  INT       -0.0139832843     RAT   1.0000000000
 IT   3  spin     DNS       -0.0020732418
                  INT       -0.0020732418     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000071867
                  INT       -0.0000071867     RAT   1.0000000000
 IT   4  charge   DNS        0.0062651444
                  INT        0.0062651444     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000825469
                  INT       -0.0000825469     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000137464
                  INT        0.0000137464     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322406202
                  INT       -0.0322406202     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001410977
                  INT       -0.0001410977     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000034150
                  INT       -0.0000034150     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443977122
                  INT       -0.0443977122     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009368064
                  INT       -0.0009368064     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000470279
                  INT       -0.0000470279     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304613479
                  INT       -0.0304613479     RAT   1.0000000000
 IT   7  spin     DNS       -0.0019269721
                  INT       -0.0019269721     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000054151
                  INT       -0.0000054151     RAT   1.0000000000
 IT   8  charge   DNS       -0.0101099835
                  INT       -0.0101099835     RAT   1.0000000000
 IT   8  spin     DNS        0.0028474252
                  INT        0.0028474252     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001253715
                  INT       -0.0001253715     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000686758
 <SCF>:     TOTDOSEF    33.2355964831  TOTDOSEFX   33.2355964831

 <CHRDNS>:  TOTNOS       9.0000686758  DQ           0.0000686758
 <CHRDNS>:  TOTDOS      33.2355964831  TOTDOSX     33.2355964831


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006868 els.
 E_F CORRECTION     -0.00000207
 NEW FERMI ENERGY    0.69805465


  33 E= 0.6981 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   1.0499    0.0012  -0.0007  -0.00000  0.00000    -1.76 s      0.09
  p    1.7318   1.5380   -0.0088  -0.0029   0.00062  0.00000     0.02 ns     0.00
  d    1.7170   0.3341   -0.0044   0.0005  -0.00257 -0.00004    -0.01 cor    0.09
  f    0.3844   0.0601   -0.0031   0.0002  -0.00063  0.00000   -0.00
 sum   4.0090   2.9821   -0.0152  -0.0028  -0.00259 -0.00004    -1.76 v+c   -1.67
 E_band         1.28444076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2142   0.5618   -0.0003  -0.0008   0.00000  0.00000    -4.18 s      1.65
  p    2.7858   0.6779   -0.0552  -0.0009   0.00086 -0.00002    -0.02 ns    -0.01
  d   15.9125   2.5988   -0.2222  -0.0145   0.01492 -0.00034    -0.03 cor    1.63
  f    0.4069   0.0669   -0.0033   0.0002  -0.00061  0.00000   -0.00
 sum  19.3194   3.9054   -0.2810  -0.0160   0.01516 -0.00036    -4.23 v+c   -2.60
 E_band         2.19893307 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2096   0.6039    0.0000  -0.0012   0.00000  0.00000    -6.08 s      4.54
  p    2.6326   0.7423   -0.0483  -0.0018   0.00090 -0.00001     0.00 ns    -0.02
  d   18.6750   3.5891   -0.0991  -0.0427   0.01319  0.00037     0.25 cor    4.52
  f    0.3911   0.0637   -0.0032   0.0002  -0.00060  0.00000   -0.00
 sum  21.9083   4.9989   -0.1506  -0.0455   0.01348  0.00036    -5.83 v+c   -1.31
 E_band         2.84818491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.6355   -0.0004   0.0007   0.00000 -0.00000     4.88 s    -13.78
  p    2.5872   0.7805   -0.0519   0.0011   0.00102 -0.00004    -0.05 ns     0.06
  d   19.1778   4.6022   -0.4517   0.0988   0.06278 -0.00115    -0.84 cor  -13.72
  f    0.3761   0.0608   -0.0027   0.0003  -0.00057  0.00001   -0.00
 sum  22.3517   6.0790   -0.5066   0.1008   0.06323 -0.00118     3.99 v+c   -9.74
 E_band         3.49012128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   1.0450    0.0021  -0.0005  -0.00000  0.00000    -1.40 s      0.08
  p    1.6945   1.5403   -0.0071  -0.0026   0.00042  0.00001     0.02 ns     0.00
  d    1.9340   0.3539   -0.0181   0.0003  -0.00244 -0.00006    -0.00 cor    0.08
  f    0.3771   0.0614   -0.0053   0.0001  -0.00057  0.00000   -0.00
 sum   4.2300   3.0006   -0.0284  -0.0028  -0.00260 -0.00005    -1.39 v+c   -1.30
 E_band         1.27509884 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.5564    0.0005  -0.0008  -0.00000  0.00000    -3.74 s      1.79
  p    2.5111   0.7053   -0.0425  -0.0011   0.00064 -0.00001    -0.00 ns    -0.01
  d   13.7590   2.5937   -0.0968  -0.0147   0.00750 -0.00018     0.00 cor    1.78
  f    0.4089   0.0678   -0.0056   0.0001  -0.00059 -0.00000   -0.00
 sum  16.9153   3.9231   -0.1444  -0.0165   0.00755 -0.00019    -3.74 v+c   -1.96
 E_band         2.17657408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2353   0.5977    0.0007  -0.0011  -0.00000  0.00000    -5.61 s      4.75
  p    2.3910   0.7664   -0.0369  -0.0019   0.00063 -0.00000     0.02 ns    -0.02
  d   18.0710   3.5867   -0.0155  -0.0417   0.00503  0.00040     0.25 cor    4.72
  f    0.3924   0.0647   -0.0055   0.0001  -0.00058 -0.00000   -0.00
 sum  21.0897   5.0154   -0.0573  -0.0447   0.00508  0.00039    -5.34 v+c   -0.62
 E_band         2.82242032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6981 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2393   0.6275    0.0002   0.0016  -0.00000 -0.00000     9.70 s    -21.25
  p    2.3663   0.8006   -0.0422   0.0021   0.00076 -0.00003    -0.06 ns     0.09
  d   20.9495   4.6059   -0.2003   0.1799   0.08891 -0.00231    -1.63 cor  -21.15
  f    0.3769   0.0618   -0.0048   0.0002  -0.00054  0.00000   -0.00
 sum  23.9319   6.0958   -0.2471   0.1837   0.08913 -0.00234     8.01 v+c  -13.14
 E_band         3.47036495 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2356   9.0000             0.0384           -0.00083
 E_band         4.89048348 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982063587530666     
 <SCF>:   QEL    21.905388424659989     
 <SCF>:   QEL    22.998932738962864     
 <SCF>:   QEL    24.078953358771919     
 <SCF>:   QEL    13.000636767432313     
 <SCF>:   QEL    21.923144016569438     
 <SCF>:   QEL    23.015398197964828     
 <SCF>:   QEL    24.095780887523038     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98206  -0.01794   0.00000    1  -0.00303   0.00212
       2   721  22  21.90539  -0.09461  -0.00000    1  -0.00303   0.00212
       3   721  23  22.99893  -0.00107  -0.00000    1  -0.00303   0.00212
       4   721  24  24.07895   0.07895   0.00000    1  -0.00303   0.00212
       5   721  13  13.00064   0.00064  -0.00000    2   0.00303  -0.00212
       6   721  22  21.92314  -0.07686   0.00000    2   0.00303  -0.00212
       7   721  23  23.01540   0.01540   0.00000    2   0.00303  -0.00212
       8   721  24  24.09578   0.09578   0.00000    2   0.00303  -0.00212

     total energy       -3090.29881200

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  9.5325D-04     B =  4.8975D-04
     rms-error for type  2:  V =  1.2690D-03     B =  7.0180D-04
     rms-error for type  3:  V =  1.5493D-03     B =  9.0159D-04
     rms-error for type  4:  V =  1.3559D-03     B =  5.4896D-03
     rms-error for type  5:  V =  1.2902D-03     B =  4.0922D-04
     rms-error for type  6:  V =  6.1033D-04     B =  9.4413D-04
     rms-error for type  7:  V =  1.0166D-03     B =  1.4256D-03
     rms-error for type  8:  V =  9.7407D-04     B =  4.6101D-03
     iter.  27     average:  V =  1.5493D-03     B =  5.4896D-03

     execution time for last iteration        11.105 sec


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


 *******************************************************************************
  27 ERR 0.155E-02 0.549E-02 EF  0.69805 -0.00000 D  33.236 M   0.0384  -0.0008
     ETOT      -3090.29881200    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393131     2     2    core     -
          Al     1  13   2  s  1/2      -6.755063     2     4    core     -
          Al     1  13   2  p  1/2      -3.998175
          Al     1  13   2  p  3/2      -3.965844     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631340     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142315     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698120
          Ti     2  22   2  p  3/2     -31.275122     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378068     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693710
          Ti     2  22   3  p  3/2      -1.645564     6    18    core     -

          V      3  23   1  s  1/2    -392.039261     2     2    core     -
          V      3  23   2  s  1/2     -42.994468     2     4    core     -
          V      3  23   2  p  1/2     -36.118836
          V      3  23   2  p  3/2     -35.598543     6    10    core     -
          V      3  23   3  s  1/2      -3.940160     2    12    core     -
          V      3  23   3  p  1/2      -2.083684
          V      3  23   3  p  3/2      -2.022218     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209683     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054087     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742412
          Cr     4  24   2  p  3/2     -40.108811     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493058     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462605
          Cr     4  24   3  p  3/2      -2.385877     6    18    core     -

          Al     5  13   1  s  1/2    -109.402939     2     2    core     -
          Al     5  13   2  s  1/2      -6.762340     2     4    core     -
          Al     5  13   2  p  1/2      -4.005536
          Al     5  13   2  p  3/2      -3.973192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641192     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153075     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708781
          Ti     6  22   2  p  3/2     -31.285787     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701154
          Ti     6  22   3  p  3/2      -1.652940     6    18    core     -

          V      7  23   1  s  1/2    -392.048773     2     2    core     -
          V      7  23   2  s  1/2     -43.004289     2     4    core     -
          V      7  23   2  p  1/2     -36.128617
          V      7  23   2  p  3/2     -35.608325     6    10    core     -
          V      7  23   3  s  1/2      -3.948251     2    12    core     -
          V      7  23   3  p  1/2      -2.091302
          V      7  23   3  p  3/2      -2.029781     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215835     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059907     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748255
          Cr     8  24   2  p  3/2     -40.114652     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498255     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467545
          Cr     8  24   3  p  3/2      -2.390784     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39315077      -345272.722    -0.997
   1   1s1/2  1/2  -1   2    -109.39311064       345272.799     0.997
                                                      0.077    -0.000

   1   2s1/2 -1/2  -1  12      -6.75508695       -23340.906    -1.000
   1   2s1/2  1/2  -1   3      -6.75503884        23340.907     1.000
                                                      0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96587322        -3544.788    -1.000
   1   2p3/2 -1/2  -2   4      -3.96585352        -1183.406    -0.332
   1   2p1/2 -1/2   1   5      -3.99816517        -6004.917     0.331
   1   2p3/2  1/2  -2   3      -3.96583385         1179.798     0.335
   1   2p1/2  1/2   1   3      -3.99818483         6008.517    -0.335
   1   2p3/2  3/2  -2   3      -3.96581420         3544.797     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    -355.63134393     -1761355.367    -0.992
   2   1s1/2  1/2  -1   2    -355.63133563      1761355.392     0.992
                                                      0.025    -0.000

   2   2s1/2 -1/2  -1   8     -38.14247396      -154128.928    -0.999
   2   2s1/2  1/2  -1   3     -38.14215579       154130.634     0.999
                                                      1.705    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524852       -25846.215    -0.998
   2   2p3/2 -1/2  -2   3     -31.27516387        -8619.788    -0.332
   2   2p1/2 -1/2   1   5     -31.69807873       -45063.720     0.331
   2   2p3/2  1/2  -2   3     -31.27507925         8611.126     0.333
   2   2p1/2  1/2   1   3     -31.69816174        45072.090    -0.332
   2   2p3/2  3/2  -2   3     -31.27499466        25846.505     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37853904       -21231.444    -1.000
   2   3s1/2  1/2  -1   3      -3.37759701        21231.276     1.000
                                                     -0.168     0.000

   2   3p3/2 -3/2  -2  14      -1.64603250        -2968.759    -1.000
   2   3p3/2 -1/2  -2   4      -1.64571631        -1006.248    -0.316
   2   3p1/2 -1/2   1   5      -1.69355795        -5174.472     0.316
   2   3p3/2  1/2  -2   3      -1.64540425          973.828     0.350
   2   3p1/2  1/2   1   3      -1.69387033         5206.925    -0.350
   2   3p3/2  3/2  -2   3      -1.64509617         2968.717     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.551
                                      (S)             1.563
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000771

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03926750     -2023733.855    -0.991
   3   1s1/2  1/2  -1   2    -392.03925373      2023734.017     0.991
                                                      0.162    -0.000

   3   2s1/2 -1/2  -1   7     -42.99503805      -180155.392    -0.998
   3   2s1/2  1/2  -1   3     -42.99389831       180161.629     0.998
                                                      6.238    -0.000

   3   2p3/2 -3/2  -2   9     -35.59899244       -30275.664    -0.998
   3   2p3/2 -1/2  -2   3     -35.59869215       -10106.728    -0.331
   3   2p1/2 -1/2   1   5     -36.11868993       -52999.509     0.330
   3   2p3/2  1/2  -2   3     -35.59839220        10077.474     0.334
   3   2p1/2  1/2   1   3     -36.11898370        53027.694    -0.333
   3   2p3/2  3/2  -2   3     -35.59809259        30276.719     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94164439       -25396.091    -1.000
   3   3s1/2  1/2  -1   3      -3.93867630        25394.191     1.000
                                                     -1.900     0.000

   3   3p3/2 -3/2  -2  14      -2.02367221        -3601.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.02267137        -1251.568    -0.290
   3   3p1/2 -1/2   1   5      -2.08322884        -6273.648     0.290
   3   3p3/2  1/2  -2   4      -2.02170264         1155.691     0.374
   3   3p1/2  1/2   1   4      -2.08420033         6369.952    -0.374
   3   3p3/2  3/2  -2   3      -2.02076312         3600.765     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.476
                                      (S)             4.500
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000875

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20968517     -2312161.542    -0.990
   4   1s1/2  1/2  -1   2    -430.20968160      2312161.028     0.990
                                                     -0.514     0.000

   4   2s1/2 -1/2  -1   7     -48.05241793      -209120.168    -0.998
   4   2s1/2  1/2  -1   3     -48.05575657       209101.393     0.998
                                                    -18.776     0.000

   4   2p3/2 -3/2  -2   9     -40.10750762       -35188.506    -0.998
   4   2p3/2 -1/2  -2   4     -40.10837447       -11688.753    -0.336
   4   2p1/2 -1/2   1   5     -40.74283922       -61922.392     0.335
   4   2p3/2  1/2  -2   3     -40.10924363        11769.685     0.329
   4   2p1/2  1/2   1   3     -40.74198956        61844.677    -0.328
   4   2p3/2  3/2  -2   3     -40.11011513        35185.337     0.998
                                                      0.048     0.000

   4   3s1/2 -1/2  -1  11      -4.48916193       -29938.675    -1.000
   4   3s1/2  1/2  -1   3      -4.49695368        29947.392     1.000
                                                      8.717    -0.000

   4   3p3/2 -3/2  -2  14      -2.38210104        -4284.312    -1.000
   4   3p3/2 -1/2  -2   4      -2.38445784        -1326.284    -0.416
   4   3p1/2 -1/2   1   5      -2.46402994        -7666.955     0.416
   4   3p3/2  1/2  -2   4      -2.38696407         1564.579     0.241
   4   3p1/2  1/2   1   4      -2.46151119         7426.688    -0.241
   4   3p3/2  3/2  -2   3      -2.38965228         4286.284     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -10.526
                                      (S)           -10.573
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000786

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40295617      -345274.217    -0.997
   5   1s1/2  1/2  -1   2    -109.40292122       345274.285     0.997
                                                      0.069    -0.000

   5   2s1/2 -1/2  -1  12      -6.76236067       -23346.253    -1.000
   5   2s1/2  1/2  -1   3      -6.76231838        23346.257     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97321805        -3546.068    -1.000
   5   2p3/2 -1/2  -2   4      -3.97320070        -1183.618    -0.332
   5   2p1/2 -1/2   1   5      -4.00552723        -6007.279     0.332
   5   2p3/2  1/2  -2   3      -3.97318336         1180.438     0.335
   5   2p1/2  1/2   1   3      -4.00554455         6010.451    -0.334
   5   2p3/2  3/2  -2   3      -3.97316604         3546.077     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.073
                                      (S)             0.073
  *********************************************************


          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    -355.64119633     -1761354.619    -0.992
   6   1s1/2  1/2  -1   2    -355.64118820      1761354.654     0.992
                                                      0.035    -0.000

   6   2s1/2 -1/2  -1   8     -38.15323954      -154128.407    -0.999
   6   2s1/2  1/2  -1   3     -38.15291090       154130.172     0.999
                                                      1.766    -0.000

   6   2p3/2 -3/2  -2  10     -31.28591790       -25845.968    -0.998
   6   2p3/2 -1/2  -2   3     -31.28583042        -8619.852    -0.332
   6   2p1/2 -1/2   1   5     -31.70873765       -45063.147     0.331
   6   2p3/2  1/2  -2   3     -31.28574298         8610.901     0.333
   6   2p1/2  1/2   1   3     -31.70882343        45071.795    -0.332
   6   2p3/2  3/2  -2   3     -31.28565558        25846.267     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38668434       -21246.013    -1.000
   6   3s1/2  1/2  -1   3      -3.38570910        21245.847     1.000
                                                     -0.166     0.000

   6   3p3/2 -3/2  -2  14      -1.65342517        -2972.108    -1.000
   6   3p3/2 -1/2  -2   4      -1.65309738        -1007.979    -0.315
   6   3p1/2 -1/2   1   5      -1.70099649        -5179.570     0.315
   6   3p3/2  1/2  -2   3      -1.65277401          974.395     0.351
   6   3p1/2  1/2   1   3      -1.70132016         5213.185    -0.351
   6   3p3/2  3/2  -2   3      -1.65245490         2972.069     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.623
                                      (S)             1.635
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000769

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04877866     -2023733.902    -0.991
   7   1s1/2  1/2  -1   2    -392.04876655      2023734.069     0.991
                                                      0.167    -0.000

   7   2s1/2 -1/2  -1   7     -43.00486947      -180155.289    -0.998
   7   2s1/2  1/2  -1   3     -43.00370796       180161.659     0.998
                                                      6.370    -0.000

   7   2p3/2 -3/2  -2   9     -35.60878314       -30275.576    -0.998
   7   2p3/2 -1/2  -2   3     -35.60847729       -10106.973    -0.331
   7   2p1/2 -1/2   1   5     -36.12846795       -52999.108     0.330
   7   2p3/2  1/2  -2   3     -35.60817180        10077.180     0.334
   7   2p1/2  1/2   1   3     -36.12876712        53027.810    -0.333
   7   2p3/2  3/2  -2   3     -35.60786666        30276.653     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94976078       -25407.200    -1.000
   7   3s1/2  1/2  -1   3      -3.94674032        25405.226     1.000
                                                     -1.975     0.000

   7   3p3/2 -3/2  -2  14      -2.03126073        -3603.902    -1.000
   7   3p3/2 -1/2  -2   4      -2.03024202        -1253.401    -0.289
   7   3p1/2 -1/2   1   5      -2.09083988        -6277.281     0.289
   7   3p3/2  1/2  -2   4      -2.02925653         1155.875     0.375
   7   3p1/2  1/2   1   4      -2.09182822         6375.250    -0.375
   7   3p3/2  3/2  -2   3      -2.02830123         3603.448     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.538
                                      (S)             4.562
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000828

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21582905     -2312162.832    -0.990
   8   1s1/2  1/2  -1   2    -430.21584187      2312161.914     0.990
                                                     -0.918     0.000

   8   2s1/2 -1/2  -1   7     -48.05703629      -209127.261    -0.998
   8   2s1/2  1/2  -1   3     -48.06277833       209095.140     0.998
                                                    -32.121     0.000

   8   2p3/2 -3/2  -2   9     -40.11240603       -35189.740    -0.998
   8   2p3/2 -1/2  -2   4     -40.11389648       -11660.022    -0.339
   8   2p1/2 -1/2   1   5     -40.74899389       -61950.205     0.338
   8   2p3/2  1/2  -2   3     -40.11539378        11799.451     0.326
   8   2p1/2  1/2   1   3     -40.74752992        61816.280    -0.325
   8   2p3/2  3/2  -2   3     -40.11689805        35184.318     0.998
                                                      0.082     0.000

   8   3s1/2 -1/2  -1  11      -4.49153678       -29941.411    -1.000
   8   3s1/2  1/2  -1   3      -4.50497296        29955.834     1.000
                                                     14.424    -0.000

   8   3p3/2 -3/2  -2  14      -2.38426337        -4285.168    -1.000
   8   3p3/2 -1/2  -2   4      -2.38814518        -1271.814    -0.471
   8   3p1/2 -1/2   1   5      -2.47019407        -7725.105     0.471
   8   3p3/2  1/2  -2   4      -2.39243696         1686.355     0.170
   8   3p1/2  1/2   1   4      -2.46588155         7307.304    -0.170
   8   3p3/2  3/2  -2   3      -2.39730446         4288.428     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -18.534
                                      (S)           -18.616
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001290


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317793287
                  INT       -0.0317793287     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001454694
                  INT       -0.0001454694     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000007254
                  INT        0.0000007254     RAT   1.0000000001
 IT   2  charge   DNS       -0.0359122796
                  INT       -0.0359122796     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006092933
                  INT       -0.0006092933     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000726307
                  INT       -0.0000726307     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139643757
                  INT       -0.0139643757     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019189214
                  INT       -0.0019189214     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000036594
                  INT        0.0000036594     RAT   1.0000000000
 IT   4  charge   DNS        0.0063151850
                  INT        0.0063151850     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002654626
                  INT       -0.0002654626     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000145514
                  INT        0.0000145514     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322386075
                  INT       -0.0322386075     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001193880
                  INT       -0.0001193880     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000031975
                  INT       -0.0000031975     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443861160
                  INT       -0.0443861160     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008159074
                  INT       -0.0008159074     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000351671
                  INT       -0.0000351671     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304564057
                  INT       -0.0304564057     RAT   1.0000000000
 IT   7  spin     DNS       -0.0016330468
                  INT       -0.0016330468     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000001553
                  INT        0.0000001553     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100813985
                  INT       -0.0100813985     RAT   1.0000000000
 IT   8  spin     DNS        0.0027130591
                  INT        0.0027130591     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001102159
                  INT       -0.0001102159     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004417368
 <SCF>:     TOTDOSEF    33.2291528781  TOTDOSEFX   33.2291528781

 <CHRDNS>:  TOTNOS       9.0004417368  DQ           0.0004417368
 <CHRDNS>:  TOTDOS      33.2291528781  TOTDOSX     33.2291528781


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00044174 els.
 E_F CORRECTION     -0.00001329
 NEW FERMI ENERGY    0.69804136


  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    0.1757   1.0499    0.0011  -0.0005  -0.00000  0.00000    -1.41 s      0.08
  p    1.7313   1.5380   -0.0051  -0.0024   0.00053  0.00000     0.01 ns     0.00
  d    1.7169   0.3341   -0.0028   0.0004  -0.00217 -0.00004    -0.00 cor    0.08
  f    0.3843   0.0601   -0.0023   0.0002  -0.00055  0.00000   -0.00
 sum   4.0083   2.9820   -0.0091  -0.0024  -0.00220 -0.00003    -1.41 v+c   -1.33
 E_band         1.28441073 [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    0.2141   0.5618   -0.0001  -0.0007   0.00000  0.00000    -3.57 s      1.56
  p    2.7854   0.6780   -0.0437  -0.0009   0.00073 -0.00002    -0.02 ns    -0.01
  d   15.9123   2.5988   -0.1976  -0.0131   0.01364 -0.00027    -0.02 cor    1.55
  f    0.4068   0.0669   -0.0023   0.0002  -0.00053  0.00000   -0.00
 sum  19.3187   3.9054   -0.2437  -0.0145   0.01384 -0.00028    -3.61 v+c   -2.06
 E_band         2.19891195 [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    0.2096   0.6039    0.0002  -0.0011  -0.00000  0.00000    -5.48 s      4.50
  p    2.6321   0.7423   -0.0374  -0.0017   0.00076 -0.00001     0.00 ns    -0.02
  d   18.6733   3.5890   -0.0802  -0.0407   0.01045  0.00042     0.25 cor    4.48
  f    0.3910   0.0637   -0.0023   0.0002  -0.00052  0.00000   -0.00
 sum  21.9059   4.9989   -0.1198  -0.0433   0.01069  0.00041    -5.22 v+c   -0.75
 E_band         2.84813477 [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    0.2105   0.6355   -0.0002   0.0005  -0.00000 -0.00000     3.56 s    -10.57
  p    2.5866   0.7805   -0.0403   0.0006   0.00086 -0.00003    -0.04 ns     0.05
  d   19.1679   4.6022   -0.3458   0.0747   0.04967 -0.00088    -0.64 cor  -10.53
  f    0.3760   0.0608   -0.0019   0.0002  -0.00049  0.00000   -0.00
 sum  22.3410   6.0790   -0.3881   0.0761   0.05004 -0.00090     2.88 v+c   -7.65
 E_band         3.49020116 [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    0.2244   1.0450    0.0020  -0.0004  -0.00000  0.00000    -0.96 s      0.07
  p    1.6940   1.5403   -0.0038  -0.0021   0.00033  0.00001     0.01 ns     0.00
  d    1.9341   0.3539   -0.0151   0.0001  -0.00190 -0.00005    -0.00 cor    0.07
  f    0.3770   0.0614   -0.0043   0.0000  -0.00046 -0.00000   -0.00
 sum   4.2295   3.0006   -0.0212  -0.0024  -0.00203 -0.00004    -0.95 v+c   -0.88
 E_band         1.27508051 [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    0.2362   0.5564    0.0007  -0.0006  -0.00000  0.00000    -3.12 s      1.63
  p    2.5107   0.7053   -0.0321  -0.0011   0.00052 -0.00001     0.00 ns    -0.01
  d   13.7571   2.5937   -0.0589  -0.0128   0.00582 -0.00011     0.01 cor    1.62
  f    0.4088   0.0678   -0.0045   0.0000  -0.00048 -0.00000   -0.00
 sum  16.9129   3.9232   -0.0948  -0.0145   0.00586 -0.00012    -3.11 v+c   -1.48
 E_band         2.17655243 [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    0.2353   0.5977    0.0010  -0.0010  -0.00000  0.00000    -4.93 s      4.56
  p    2.3905   0.7664   -0.0272  -0.0018   0.00050  0.00000     0.02 ns    -0.02
  d   18.0691   3.5866    0.0148  -0.0381   0.00286  0.00041     0.24 cor    4.54
  f    0.3923   0.0647   -0.0045  -0.0000  -0.00046 -0.00000   -0.00
 sum  21.0872   5.0154   -0.0159  -0.0409   0.00289  0.00041    -4.67 v+c   -0.13
 E_band         2.82236912 [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    0.2392   0.6275    0.0005   0.0014  -0.00000 -0.00000     8.75 s    -18.62
  p    2.3657   0.8006   -0.0320   0.0018   0.00062 -0.00003    -0.05 ns     0.08
  d   20.9449   4.6059   -0.1592   0.1598   0.07807 -0.00202    -1.44 cor  -18.53
  f    0.3768   0.0618   -0.0038   0.0001  -0.00043  0.00000   -0.00
 sum  23.9266   6.0959   -0.1945   0.1631   0.07825 -0.00205     7.26 v+c  -11.27
 E_band         3.47049210 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0296           -0.00063
 E_band         4.89048581 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982034402694405     
 <SCF>:   QEL    21.905394280993505     
 <SCF>:   QEL    22.998890106900923     
 <SCF>:   QEL    24.078977027063857     
 <SCF>:   QEL    13.000645493973080     
 <SCF>:   QEL    21.923152707711942     
 <SCF>:   QEL    23.015364070422368     
 <SCF>:   QEL    24.095851447527714     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98203  -0.01797  -0.00000    1  -0.00304   0.00213
       2   721  22  21.90539  -0.09461  -0.00000    1  -0.00304   0.00213
       3   721  23  22.99889  -0.00111   0.00000    1  -0.00304   0.00213
       4   721  24  24.07898   0.07898   0.00000    1  -0.00304   0.00213
       5   721  13  13.00065   0.00065   0.00000    2   0.00304  -0.00213
       6   721  22  21.92315  -0.07685   0.00000    2   0.00304  -0.00213
       7   721  23  23.01536   0.01536  -0.00000    2   0.00304  -0.00213
       8   721  24  24.09585   0.09585   0.00000    2   0.00304  -0.00213

     total energy       -3090.29882382

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  1.0760D-03     B =  4.8651D-04
     rms-error for type  2:  V =  1.5159D-03     B =  9.3351D-04
     rms-error for type  3:  V =  1.0735D-03     B =  1.2799D-03
     rms-error for type  4:  V =  1.1018D-03     B =  4.1940D-03
     rms-error for type  5:  V =  1.3341D-03     B =  3.7689D-04
     rms-error for type  6:  V =  6.7087D-04     B =  1.1182D-03
     rms-error for type  7:  V =  4.8505D-04     B =  1.8391D-03
     rms-error for type  8:  V =  4.5379D-04     B =  3.5887D-03
     iter.  28     average:  V =  1.5159D-03     B =  4.1940D-03

     execution time for last iteration        11.085 sec


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


 *******************************************************************************
  28 ERR 0.152E-02 0.419E-02 EF  0.69804 -0.00001 D  33.229 M   0.0296  -0.0006
     ETOT      -3090.29882382    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393328     2     2    core     -
          Al     1  13   2  s  1/2      -6.754897     2     4    core     -
          Al     1  13   2  p  1/2      -3.998030
          Al     1  13   2  p  3/2      -3.965698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632507     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142858     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698740
          Ti     2  22   2  p  3/2     -31.275737     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378110     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693745
          Ti     2  22   3  p  3/2      -1.645598     6    18    core     -

          V      3  23   1  s  1/2    -392.040637     2     2    core     -
          V      3  23   2  s  1/2     -42.995187     2     4    core     -
          V      3  23   2  p  1/2     -36.119640
          V      3  23   2  p  3/2     -35.599340     6    10    core     -
          V      3  23   3  s  1/2      -3.940230     2    12    core     -
          V      3  23   3  p  1/2      -2.083743
          V      3  23   3  p  3/2      -2.022273     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211833     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055200     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743665
          Cr     4  24   2  p  3/2     -40.110054     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493127     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462665
          Cr     4  24   3  p  3/2      -2.385932     6    18    core     -

          Al     5  13   1  s  1/2    -109.403180     2     2    core     -
          Al     5  13   2  s  1/2      -6.762243     2     4    core     -
          Al     5  13   2  p  1/2      -4.005459
          Al     5  13   2  p  3/2      -3.973115     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642230     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153544     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709318
          Ti     6  22   2  p  3/2     -31.286320     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386243     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701196
          Ti     6  22   3  p  3/2      -1.652981     6    18    core     -

          V      7  23   1  s  1/2    -392.049987     2     2    core     -
          V      7  23   2  s  1/2     -43.004903     2     4    core     -
          V      7  23   2  p  1/2     -36.129309
          V      7  23   2  p  3/2     -35.609011     6    10    core     -
          V      7  23   3  s  1/2      -3.948316     2    12    core     -
          V      7  23   3  p  1/2      -2.091360
          V      7  23   3  p  3/2      -2.029837     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217898     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060970     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749452
          Cr     8  24   2  p  3/2     -40.115839     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498337     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467620
          Cr     8  24   3  p  3/2      -2.390855     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39333691      -345273.078    -0.997
   1   1s1/2  1/2  -1   2    -109.39331886       345273.119     0.997
                                                      0.041    -0.000

   1   2s1/2 -1/2  -1  12      -6.75490758       -23341.038    -1.000
   1   2s1/2  1/2  -1   3      -6.75488553        23341.043     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96571207        -3544.835    -1.000
   1   2p3/2 -1/2  -2   4      -3.96570288        -1182.455    -0.332
   1   2p1/2 -1/2   1   5      -3.99802549        -6005.960     0.332
   1   2p3/2  1/2  -2   3      -3.96569370         1180.772     0.334
   1   2p1/2  1/2   1   3      -3.99803466         6007.638    -0.334
   1   2p3/2  3/2  -2   3      -3.96568453         3544.840     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63251072     -1761356.143    -0.992
   2   1s1/2  1/2  -1   2    -355.63250363      1761356.189     0.992
                                                      0.046    -0.000

   2   2s1/2 -1/2  -1   8     -38.14299095      -154130.342    -0.999
   2   2s1/2  1/2  -1   3     -38.14272580       154131.767     0.999
                                                      1.425    -0.000

   2   2p3/2 -3/2  -2  10     -31.27584268       -25846.525    -0.998
   2   2p3/2 -1/2  -2   3     -31.27577191        -8619.173    -0.332
   2   2p1/2 -1/2   1   5     -31.69870569       -45064.901     0.331
   2   2p3/2  1/2  -2   3     -31.27570115         8611.930     0.333
   2   2p1/2  1/2   1   3     -31.69877510        45071.900    -0.332
   2   2p3/2  3/2  -2   3     -31.27563042        25846.766     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37850473       -21231.960    -1.000
   2   3s1/2  1/2  -1   3      -3.37771485        21231.821     1.000
                                                     -0.140     0.000

   2   3p3/2 -3/2  -2  14      -1.64599099        -2968.855    -1.000
   2   3p3/2 -1/2  -2   4      -1.64572612        -1003.543    -0.319
   2   3p1/2 -1/2   1   5      -1.69361723        -5177.392     0.318
   2   3p3/2  1/2  -2   3      -1.64546415          976.330     0.348
   2   3p1/2  1/2   1   3      -1.69387944         5204.630    -0.347
   2   3p3/2  3/2  -2   3      -1.64520498         2968.824     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.321
                                      (S)             1.331
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000676

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04064166     -2023734.701    -0.991
   3   1s1/2  1/2  -1   2    -392.04063308      2023734.867     0.991
                                                      0.166    -0.000

   3   2s1/2 -1/2  -1   7     -42.99573629      -180156.982    -0.998
   3   2s1/2  1/2  -1   3     -42.99463673       180163.035     0.998
                                                      6.053    -0.000

   3   2p3/2 -3/2  -2   9     -35.59977350       -30276.007    -0.998
   3   2p3/2 -1/2  -2   3     -35.59948424       -10106.297    -0.331
   3   2p1/2 -1/2   1   5     -36.11949911       -53000.600     0.330
   3   2p3/2  1/2  -2   3     -35.59919529        10078.117     0.334
   3   2p1/2  1/2   1   3     -36.11978206        53027.743    -0.333
   3   2p3/2  3/2  -2   3     -35.59890665        30277.030     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94166242       -25396.992    -1.000
   3   3s1/2  1/2  -1   3      -3.93879778        25395.103     1.000
                                                     -1.888     0.000

   3   3p3/2 -3/2  -2  14      -2.02367607        -3601.378    -1.000
   3   3p3/2 -1/2  -2   4      -2.02271182        -1249.694    -0.292
   3   3p1/2 -1/2   1   5      -2.08330250        -6275.894     0.292
   3   3p3/2  1/2  -2   4      -2.02177740         1157.224     0.373
   3   3p1/2  1/2   1   4      -2.08423966         6368.788    -0.373
   3   3p3/2  3/2  -2   3      -2.02087021         3600.944     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.308
                                      (S)             4.331
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000841

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21183648     -2312162.720    -0.990
   4   1s1/2  1/2  -1   2    -430.21182960      2312162.593     0.990
                                                     -0.127     0.000

   4   2s1/2 -1/2  -1   7     -48.05472414      -209116.024    -0.998
   4   2s1/2  1/2  -1   3     -48.05567539       209110.618     0.998
                                                     -5.406     0.000

   4   2p3/2 -3/2  -2   9     -40.10968335       -35187.924    -0.998
   4   2p3/2 -1/2  -2   3     -40.10992994       -11717.687    -0.334
   4   2p1/2 -1/2   1   5     -40.74378587       -61895.736     0.333
   4   2p3/2  1/2  -2   3     -40.11017672        11740.664     0.332
   4   2p1/2  1/2   1   3     -40.74354471        61873.685    -0.331
   4   2p3/2  3/2  -2   3     -40.11042369        35187.012     0.998
                                                      0.014     0.000

   4   3s1/2 -1/2  -1  11      -4.49203082       -29942.984    -1.000
   4   3s1/2  1/2  -1   3      -4.49422227        29945.794     1.000
                                                      2.810    -0.000

   4   3p3/2 -3/2  -2  14      -2.38487648        -4285.236    -1.000
   4   3p3/2 -1/2  -2   4      -2.38556760        -1396.648    -0.357
   4   3p1/2 -1/2   1   5      -2.46303235        -7596.468     0.357
   4   3p3/2  1/2  -2   4      -2.38627134         1463.061     0.308
   4   3p1/2  1/2   1   4      -2.46232457         7529.413    -0.308
   4   3p3/2  3/2  -2   3      -2.38698842         4285.876     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -2.712
                                      (S)            -2.724
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000183

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40318600      -345274.553    -0.997
   5   1s1/2  1/2  -1   2    -109.40317478       345274.589     0.997
                                                      0.036    -0.000

   5   2s1/2 -1/2  -1  12      -6.76225079       -23346.363    -1.000
   5   2s1/2  1/2  -1   3      -6.76223586        23346.374     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97312438        -3546.111    -1.000
   5   2p3/2 -1/2  -2   3      -3.97311800        -1182.623    -0.333
   5   2p1/2 -1/2   1   5      -4.00545591        -6008.356     0.332
   5   2p3/2  1/2  -2   3      -3.97311162         1181.453     0.334
   5   2p1/2  1/2   1   3      -4.00546228         6009.521    -0.334
   5   2p3/2  3/2  -2   3      -3.97310524         3546.116     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64223327     -1761355.340    -0.992
   6   1s1/2  1/2  -1   2    -355.64222676      1761355.389     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15366266      -154129.789    -0.999
   6   2s1/2  1/2  -1   3     -38.15342503       154131.069     0.999
                                                      1.280    -0.000

   6   2p3/2 -3/2  -2  10     -31.28641519       -25846.267    -0.998
   6   2p3/2 -1/2  -2   3     -31.28635169        -8618.710    -0.332
   6   2p1/2 -1/2   1   5     -31.70928731       -45064.779     0.332
   6   2p3/2  1/2  -2   3     -31.28628821         8612.211     0.333
   6   2p1/2  1/2   1   3     -31.70934959        45071.059    -0.332
   6   2p3/2  3/2  -2   3     -31.28622474        25846.483     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38659893       -21246.372    -1.000
   6   3s1/2  1/2  -1   3      -3.38588678        21246.267     1.000
                                                     -0.105     0.000

   6   3p3/2 -3/2  -2  14      -1.65333630        -2972.173    -1.000
   6   3p3/2 -1/2  -2   4      -1.65309710        -1003.281    -0.320
   6   3p1/2 -1/2   1   5      -1.70108007        -5184.434     0.320
   6   3p3/2  1/2  -2   3      -1.65286025          978.688     0.346
   6   3p1/2  1/2   1   3      -1.70131708         5209.040    -0.346
   6   3p3/2  3/2  -2   3      -1.65262570         2972.153     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.214
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000610

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04999037     -2023734.691    -0.991
   7   1s1/2  1/2  -1   2    -392.04998436      2023734.847     0.991
                                                      0.156    -0.000

   7   2s1/2 -1/2  -1   7     -43.00541850      -180156.966    -0.998
   7   2s1/2  1/2  -1   3     -43.00438810       180162.656     0.998
                                                      5.690    -0.000

   7   2p3/2 -3/2  -2   9     -35.60941682       -30275.928    -0.998
   7   2p3/2 -1/2  -2   3     -35.60914600       -10105.359    -0.331
   7   2p1/2 -1/2   1   5     -36.12917672       -53001.272     0.330
   7   2p3/2  1/2  -2   3     -35.60887545        10078.974     0.334
   7   2p1/2  1/2   1   3     -36.12944163        53026.683    -0.333
   7   2p3/2  3/2  -2   3     -35.60860518        30276.890     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94965697       -25407.816    -1.000
   7   3s1/2  1/2  -1   3      -3.94697549        25406.004     1.000
                                                     -1.812     0.000

   7   3p3/2 -3/2  -2  14      -2.03114962        -3604.018    -1.000
   7   3p3/2 -1/2  -2   4      -2.03024902        -1247.216    -0.294
   7   3p1/2 -1/2   1   5      -2.09094686        -6283.770     0.294
   7   3p3/2  1/2  -2   4      -2.02937444         1160.701     0.370
   7   3p1/2  1/2   1   4      -2.09182404         6370.691    -0.370
   7   3p3/2  3/2  -2   3      -2.02852375         3603.605     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      4.013
                                      (S)             4.034
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000738

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21789219     -2312164.003    -0.990
   8   1s1/2  1/2  -1   2    -430.21790320      2312163.403     0.990
                                                     -0.600     0.000

   8   2s1/2 -1/2  -1   7     -48.05907522      -209124.222    -0.998
   8   2s1/2  1/2  -1   3     -48.06286405       209103.038     0.998
                                                    -21.184     0.000

   8   2p3/2 -3/2  -2   9     -40.11435656       -35189.341    -0.998
   8   2p3/2 -1/2  -2   4     -40.11534175       -11683.492    -0.337
   8   2p1/2 -1/2   1   5     -40.74993838       -61928.759     0.336
   8   2p3/2  1/2  -2   3     -40.11632994        11775.510     0.329
   8   2p1/2  1/2   1   3     -40.74897218        61840.371    -0.327
   8   2p3/2  3/2  -2   3     -40.11732115        35185.765     0.998
                                                      0.054     0.000

   8   3s1/2 -1/2  -1  11      -4.49390882       -29945.047    -1.000
   8   3s1/2  1/2  -1   3      -4.50276512        29954.657     1.000
                                                      9.610    -0.000

   8   3p3/2 -3/2  -2  14      -2.38655901        -4285.945    -1.000
   8   3p3/2 -1/2  -2   4      -2.38921666        -1315.266    -0.427
   8   3p1/2 -1/2   1   5      -2.46926571        -7681.602     0.427
   8   3p3/2  1/2  -2   4      -2.39206471         1586.678     0.228
   8   3p1/2  1/2   1   4      -2.46640384         7408.014    -0.228
   8   3p3/2  3/2  -2   3      -2.39515101         4288.120     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -12.121
                                      (S)           -12.174
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000842


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317766102
                  INT       -0.0317766102     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000717985
                  INT       -0.0000717985     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004458
                  INT       -0.0000004458     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358845182
                  INT       -0.0358845182     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004509516
                  INT       -0.0004509516     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000338182
                  INT       -0.0000338182     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139360979
                  INT       -0.0139360979     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015301013
                  INT       -0.0015301013     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000296931
                  INT        0.0000296931     RAT   1.0000000000
 IT   4  charge   DNS        0.0063877969
                  INT        0.0063877969     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007091548
                  INT       -0.0007091548     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000157237
                  INT        0.0000157237     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322340035
                  INT       -0.0322340035     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000659970
                  INT       -0.0000659970     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000026004
                  INT       -0.0000026004     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443778505
                  INT       -0.0443778505     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005152198
                  INT       -0.0005152198     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000062230
                  INT       -0.0000062230     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304564683
                  INT       -0.0304564683     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009027259
                  INT       -0.0009027259     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000131341
                  INT        0.0000131341     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100314483
                  INT       -0.0100314483     RAT   1.0000000000
 IT   8  spin     DNS        0.0023824368
                  INT        0.0023824368     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000733761
                  INT       -0.0000733761     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004456998
 <SCF>:     TOTDOSEF    33.2245194206  TOTDOSEFX   33.2245194206

 <CHRDNS>:  TOTNOS       9.0004456998  DQ           0.0004456998
 <CHRDNS>:  TOTDOS      33.2245194206  TOTDOSX     33.2245194206


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00044570 els.
 E_F CORRECTION     -0.00001341
 NEW FERMI ENERGY    0.69802794


  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    0.1756   1.0498    0.0008  -0.0002  -0.00000  0.00000    -0.57 s      0.05
  p    1.7309   1.5380    0.0037  -0.0012   0.00030  0.00000     0.01 ns     0.00
  d    1.7168   0.3341    0.0010   0.0001  -0.00121 -0.00003    -0.00 cor    0.05
  f    0.3843   0.0601   -0.0001   0.0001  -0.00033 -0.00000   -0.00
 sum   4.0077   2.9820    0.0054  -0.0012  -0.00123 -0.00002    -0.57 v+c   -0.52
 E_band         1.28437755 [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    0.2140   0.5618    0.0004  -0.0004  -0.00000  0.00000    -2.08 s      1.33
  p    2.7854   0.6780   -0.0158  -0.0009   0.00042 -0.00001    -0.01 ns    -0.01
  d   15.9136   2.5988   -0.1379  -0.0096   0.01041 -0.00009     0.01 cor    1.32
  f    0.4068   0.0669   -0.0001   0.0001  -0.00032  0.00000   -0.00
 sum  19.3198   3.9054   -0.1535  -0.0109   0.01051 -0.00010    -2.08 v+c   -0.76
 E_band         2.19890585 [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    0.2095   0.6039    0.0006  -0.0008  -0.00000  0.00000    -3.98 s      4.33
  p    2.6320   0.7423   -0.0111  -0.0016   0.00042 -0.00000     0.01 ns    -0.02
  d   18.6737   3.5890   -0.0362  -0.0355   0.00378  0.00051     0.26 cor    4.31
  f    0.3910   0.0637   -0.0002   0.0001  -0.00032  0.00000   -0.00
 sum  21.9062   4.9988   -0.0470  -0.0377   0.00389  0.00051    -3.71 v+c    0.60
 E_band         2.84808263 [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    0.2104   0.6355    0.0004  -0.0000  -0.00000 -0.00000     0.33 s     -2.72
  p    2.5862   0.7805   -0.0122  -0.0004   0.00047 -0.00001    -0.01 ns     0.01
  d   19.1526   4.6022   -0.0877   0.0158   0.01736 -0.00020    -0.14 cor   -2.71
  f    0.3760   0.0608   -0.0000   0.0001  -0.00030  0.00000   -0.00
 sum  22.3253   6.0790   -0.0995   0.0155   0.01753 -0.00022     0.18 v+c   -2.53
 E_band         3.49032853 [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    0.2243   1.0450    0.0016  -0.0000  -0.00000 -0.00000     0.11 s      0.05
  p    1.6937   1.5403    0.0043  -0.0009   0.00010  0.00001     0.01 ns     0.00
  d    1.9343   0.3539   -0.0078  -0.0004  -0.00055 -0.00003     0.00 cor    0.05
  f    0.3770   0.0614   -0.0018  -0.0001  -0.00017 -0.00000    0.00
 sum   4.2292   3.0007   -0.0038  -0.0015  -0.00062 -0.00002     0.12 v+c    0.17
 E_band         1.27508443 [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    0.2362   0.5564    0.0014  -0.0003  -0.00000  0.00000    -1.59 s      1.22
  p    2.5107   0.7053   -0.0067  -0.0011   0.00021  0.00000     0.01 ns    -0.01
  d   13.7558   2.5937    0.0331  -0.0078   0.00163  0.00004     0.03 cor    1.21
  f    0.4087   0.0678   -0.0019  -0.0002  -0.00019 -0.00000    0.00
 sum  16.9114   3.9232    0.0259  -0.0095   0.00165  0.00004    -1.54 v+c   -0.33
 E_band         2.17654337 [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    0.2352   0.5977    0.0015  -0.0006  -0.00000  0.00000    -3.23 s      4.03
  p    2.3905   0.7664   -0.0037  -0.0017   0.00018  0.00001     0.02 ns    -0.02
  d   18.0700   3.5866    0.0880  -0.0286  -0.00244  0.00043     0.22 cor    4.01
  f    0.3922   0.0647   -0.0019  -0.0002  -0.00018 -0.00000    0.00
 sum  21.0880   5.0153    0.0838  -0.0311  -0.00244  0.00044    -2.99 v+c    1.03
 E_band         2.82233028 [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    0.2391   0.6275    0.0012   0.0011  -0.00000 -0.00000     6.43 s    -12.17
  p    2.3655   0.8007   -0.0073   0.0009   0.00026 -0.00001    -0.03 ns     0.05
  d   20.9440   4.6061   -0.0594   0.1104   0.05124 -0.00133    -0.97 cor  -12.12
  f    0.3767   0.0618   -0.0015  -0.0001  -0.00017 -0.00000    0.00
 sum  23.9253   6.0960   -0.0671   0.1123   0.05132 -0.00135     5.44 v+c   -6.68
 E_band         3.47080214 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2245   9.0000             0.0084           -0.00017
 E_band         4.89055710 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981967553946495     
 <SCF>:   QEL    21.905395427690795     
 <SCF>:   QEL    22.998788771554661     
 <SCF>:   QEL    24.079002380134824     
 <SCF>:   QEL    13.000707841264727     
 <SCF>:   QEL    21.923168528634431     
 <SCF>:   QEL    23.015313485453884     
 <SCF>:   QEL    24.096001081608858     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98197  -0.01803  -0.00000    1  -0.00308   0.00216
       2   721  22  21.90540  -0.09460   0.00000    1  -0.00308   0.00216
       3   721  23  22.99879  -0.00121   0.00000    1  -0.00308   0.00216
       4   721  24  24.07900   0.07900  -0.00000    1  -0.00308   0.00216
       5   721  13  13.00071   0.00071  -0.00000    2   0.00308  -0.00216
       6   721  22  21.92317  -0.07683  -0.00000    2   0.00308  -0.00216
       7   721  23  23.01531   0.01531  -0.00000    2   0.00308  -0.00216
       8   721  24  24.09600   0.09600  -0.00000    2   0.00308  -0.00216

     total energy       -3090.29884229

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.1999D-03     B =  5.1409D-04
     rms-error for type  2:  V =  1.8489D-03     B =  1.5063D-03
     rms-error for type  3:  V =  6.1891D-04     B =  2.1681D-03
     rms-error for type  4:  V =  7.9694D-04     B =  1.3168D-03
     rms-error for type  5:  V =  1.2140D-03     B =  4.0396D-04
     rms-error for type  6:  V =  5.7419D-04     B =  1.5405D-03
     rms-error for type  7:  V =  9.0897D-04     B =  2.8025D-03
     rms-error for type  8:  V =  8.1240D-04     B =  1.3187D-03
     iter.  29     average:  V =  1.8489D-03     B =  2.8025D-03

     execution time for last iteration        11.089 sec


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


 *******************************************************************************
  29 ERR 0.185E-02 0.280E-02 EF  0.69803 -0.00001 D  33.225 M   0.0084  -0.0002
     ETOT      -3090.29884229    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393309     2     2    core     -
          Al     1  13   2  s  1/2      -6.754897     2     4    core     -
          Al     1  13   2  p  1/2      -3.998030
          Al     1  13   2  p  3/2      -3.965698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632428     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142833     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698709
          Ti     2  22   2  p  3/2     -31.275705     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378109     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693744
          Ti     2  22   3  p  3/2      -1.645597     6    18    core     -

          V      3  23   1  s  1/2    -392.040499     2     2    core     -
          V      3  23   2  s  1/2     -42.995120     2     4    core     -
          V      3  23   2  p  1/2     -36.119565
          V      3  23   2  p  3/2     -35.599265     6    10    core     -
          V      3  23   3  s  1/2      -3.940222     2    12    core     -
          V      3  23   3  p  1/2      -2.083735
          V      3  23   3  p  3/2      -2.022266     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211575     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055070     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743519
          Cr     4  24   2  p  3/2     -40.109909     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493112     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462653
          Cr     4  24   3  p  3/2      -2.385920     6    18    core     -

          Al     5  13   1  s  1/2    -109.403162     2     2    core     -
          Al     5  13   2  s  1/2      -6.762244     2     4    core     -
          Al     5  13   2  p  1/2      -4.005459
          Al     5  13   2  p  3/2      -3.973115     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642166     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153527     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709297
          Ti     6  22   2  p  3/2     -31.286298     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386246     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701199
          Ti     6  22   3  p  3/2      -1.652983     6    18    core     -

          V      7  23   1  s  1/2    -392.049872     2     2    core     -
          V      7  23   2  s  1/2     -43.004850     2     4    core     -
          V      7  23   2  p  1/2     -36.129248
          V      7  23   2  p  3/2     -35.608951     6    10    core     -
          V      7  23   3  s  1/2      -3.948310     2    12    core     -
          V      7  23   3  p  1/2      -2.091355
          V      7  23   3  p  3/2      -2.029832     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217667     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060858     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749325
          Cr     8  24   2  p  3/2     -40.115713     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498324     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467608
          Cr     8  24   3  p  3/2      -2.390843     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39331705      -345273.054    -0.997
   1   1s1/2  1/2  -1   2    -109.39330000       345273.094     0.997
                                                      0.040    -0.000

   1   2s1/2 -1/2  -1  12      -6.75490765       -23341.031    -1.000
   1   2s1/2  1/2  -1   3      -6.75488679        23341.036     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96571124        -3544.833    -1.000
   1   2p3/2 -1/2  -2   4      -3.96570254        -1182.410    -0.332
   1   2p1/2 -1/2   1   5      -3.99802560        -6006.000     0.332
   1   2p3/2  1/2  -2   3      -3.96569385         1180.816     0.334
   1   2p1/2  1/2   1   3      -3.99803429         6007.589    -0.334
   1   2p3/2  3/2  -2   3      -3.96568516         3544.838     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    -355.63243160     -1761356.069    -0.992
   2   1s1/2  1/2  -1   2    -355.63242464      1761356.115     0.992
                                                      0.046    -0.000

   2   2s1/2 -1/2  -1   8     -38.14296255      -154130.261    -0.999
   2   2s1/2  1/2  -1   3     -38.14270321       154131.655     0.999
                                                      1.394    -0.000

   2   2p3/2 -3/2  -2  10     -31.27580908       -25846.505    -0.998
   2   2p3/2 -1/2  -2   3     -31.27573985        -8619.086    -0.332
   2   2p1/2 -1/2   1   5     -31.69867474       -45064.938     0.331
   2   2p3/2  1/2  -2   3     -31.27567063         8612.001     0.333
   2   2p1/2  1/2   1   3     -31.69874264        45071.785    -0.332
   2   2p3/2  3/2  -2   3     -31.27560144        25846.741     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37849557       -21231.961    -1.000
   2   3s1/2  1/2  -1   3      -3.37772292        21231.824     1.000
                                                     -0.137     0.000

   2   3p3/2 -3/2  -2  14      -1.64598124        -2968.856    -1.000
   2   3p3/2 -1/2  -2   4      -1.64572220        -1003.232    -0.319
   2   3p1/2 -1/2   1   5      -1.69361878        -5177.704     0.319
   2   3p3/2  1/2  -2   3      -1.64546593          976.612     0.347
   2   3p1/2  1/2   1   3      -1.69387528         5204.348    -0.347
   2   3p3/2  3/2  -2   3      -1.64521236         2968.825     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.293
                                      (S)             1.303
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000662

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04050360     -2023734.604    -0.991
   3   1s1/2  1/2  -1   2    -392.04049530      2023734.768     0.991
                                                      0.164    -0.000

   3   2s1/2 -1/2  -1   7     -42.99566335      -180156.863    -0.998
   3   2s1/2  1/2  -1   3     -42.99457646       180162.848     0.998
                                                      5.985    -0.000

   3   2p3/2 -3/2  -2   9     -35.59969358       -30275.979    -0.998
   3   2p3/2 -1/2  -2   3     -35.59940767       -10106.122    -0.331
   3   2p1/2 -1/2   1   5     -36.11942519       -53000.699     0.330
   3   2p3/2  1/2  -2   3     -35.59912207        10078.269     0.334
   3   2p1/2  1/2   1   3     -36.11970486        53027.527    -0.333
   3   2p3/2  3/2  -2   3     -35.59883677        30276.991     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163749       -25396.910    -1.000
   3   3s1/2  1/2  -1   3      -3.93880597        25395.041     1.000
                                                     -1.869     0.000

   3   3p3/2 -3/2  -2  14      -2.02365250        -3601.362    -1.000
   3   3p3/2 -1/2  -2   4      -2.02269977        -1249.081    -0.292
   3   3p1/2 -1/2   1   5      -2.08329970        -6276.478     0.292
   3   3p3/2  1/2  -2   4      -2.02177617         1157.685     0.372
   3   3p1/2  1/2   1   4      -2.08422602         6368.295    -0.372
   3   3p3/2  3/2  -2   3      -2.02087917         3600.932     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.257
                                      (S)             4.280
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000831

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21157853     -2312162.534    -0.990
   4   1s1/2  1/2  -1   2    -430.21157150      2312162.425     0.990
                                                     -0.109     0.000

   4   2s1/2 -1/2  -1   7     -48.05465016      -209115.414    -0.998
   4   2s1/2  1/2  -1   3     -48.05549066       209110.629     0.998
                                                     -4.785     0.000

   4   2p3/2 -3/2  -2   9     -40.10958164       -35187.806    -0.998
   4   2p3/2 -1/2  -2   3     -40.10979940       -11719.005    -0.334
   4   2p1/2 -1/2   1   5     -40.74362539       -61894.335     0.332
   4   2p3/2  1/2  -2   3     -40.11001732        11739.294     0.332
   4   2p1/2  1/2   1   3     -40.74341245        61874.866    -0.331
   4   2p3/2  3/2  -2   3     -40.11023537        35186.999     0.998
                                                      0.012     0.000

   4   3s1/2 -1/2  -1  11      -4.49214595       -29942.968    -1.000
   4   3s1/2  1/2  -1   3      -4.49407836        29945.493     1.000
                                                      2.525    -0.000

   4   3p3/2 -3/2  -2  14      -2.38498972        -4285.236    -1.000
   4   3p3/2 -1/2  -2   4      -2.38559997        -1400.290    -0.355
   4   3p1/2 -1/2   1   5      -2.46297447        -7592.728     0.354
   4   3p3/2  1/2  -2   4      -2.38622006         1458.800     0.311
   4   3p1/2  1/2   1   3      -2.46235076         7533.640    -0.311
   4   3p3/2  3/2  -2   3      -2.38685047         4285.812     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -2.359
                                      (S)            -2.370
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000156

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40316733      -345274.530    -0.997
   5   1s1/2  1/2  -1   2    -109.40315719       345274.564     0.997
                                                      0.035    -0.000

   5   2s1/2 -1/2  -1  12      -6.76225074       -23346.356    -1.000
   5   2s1/2  1/2  -1   3      -6.76223705        23346.366     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97312353        -3546.108    -1.000
   5   2p3/2 -1/2  -2   3      -3.97311765        -1182.576    -0.333
   5   2p1/2 -1/2   1   5      -4.00545604        -6008.398     0.332
   5   2p3/2  1/2  -2   3      -3.97311178         1181.499     0.334
   5   2p1/2  1/2   1   3      -4.00546190         6009.470    -0.333
   5   2p3/2  3/2  -2   3      -3.97310591         3546.113     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64216961     -1761355.274    -0.992
   6   1s1/2  1/2  -1   2    -355.64216317      1761355.323     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15364224      -154129.727    -0.999
   6   2s1/2  1/2  -1   3     -38.15341244       154130.964     0.999
                                                      1.237    -0.000

   6   2p3/2 -3/2  -2  10     -31.28639055       -25846.251    -0.998
   6   2p3/2 -1/2  -2   3     -31.28632911        -8618.597    -0.332
   6   2p1/2 -1/2   1   5     -31.70926641       -45064.847     0.332
   6   2p3/2  1/2  -2   3     -31.28626769         8612.310     0.333
   6   2p1/2  1/2   1   3     -31.70932667        45070.923    -0.332
   6   2p3/2  3/2  -2   3     -31.28620629        25846.459     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38659051       -21246.377    -1.000
   6   3s1/2  1/2  -1   3      -3.38590145        21246.277     1.000
                                                     -0.100     0.000

   6   3p3/2 -3/2  -2  14      -1.65332731        -2972.174    -1.000
   6   3p3/2 -1/2  -2   4      -1.65309587        -1002.869    -0.320
   6   3p1/2 -1/2   1   5      -1.70108620        -5184.850     0.320
   6   3p3/2  1/2  -2   3      -1.65286665          979.068     0.346
   6   3p1/2  1/2   1   3      -1.70131559         5208.663    -0.346
   6   3p3/2  3/2  -2   3      -1.65263958         2972.156     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.177
                                      (S)             1.185
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000594

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04987503     -2023734.606    -0.991
   7   1s1/2  1/2  -1   2    -392.04986929      2023734.759     0.991
                                                      0.153    -0.000

   7   2s1/2 -1/2  -1   7     -43.00535489      -180156.893    -0.998
   7   2s1/2  1/2  -1   3     -43.00434556       180162.468     0.998
                                                      5.575    -0.000

   7   2p3/2 -3/2  -2   9     -35.60934827       -30275.909    -0.998
   7   2p3/2 -1/2  -2   3     -35.60908300       -10105.077    -0.331
   7   2p1/2 -1/2   1   5     -36.12911863       -53001.483     0.330
   7   2p3/2  1/2  -2   3     -35.60881800        10079.233     0.334
   7   2p1/2  1/2   1   3     -36.12937811        53026.373    -0.333
   7   2p3/2  3/2  -2   3     -35.60855326        30276.851     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94962380       -25407.746    -1.000
   7   3s1/2  1/2  -1   3      -3.94699709        25405.969     1.000
                                                     -1.777     0.000

   7   3p3/2 -3/2  -2  14      -2.03111774        -3604.004    -1.000
   7   3p3/2 -1/2  -2   4      -2.03023605        -1246.218    -0.295
   7   3p1/2 -1/2   1   5      -2.09094955        -6284.750     0.295
   7   3p3/2  1/2  -2   4      -2.02937931         1161.474     0.370
   7   3p1/2  1/2   1   4      -2.09180884         6369.892    -0.369
   7   3p3/2  3/2  -2   3      -2.02854553         3603.598     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.931
                                      (S)             3.951
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000724

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21766131     -2312163.829    -0.990
   8   1s1/2  1/2  -1   2    -430.21767221      2312163.244     0.990
                                                     -0.585     0.000

   8   2s1/2 -1/2  -1   7     -48.05901113      -209123.685    -0.998
   8   2s1/2  1/2  -1   3     -48.06270566       209103.030     0.998
                                                    -20.655     0.000

   8   2p3/2 -3/2  -2   9     -40.11426776       -35189.236    -0.998
   8   2p3/2 -1/2  -2   4     -40.11522852       -11684.601    -0.337
   8   2p1/2 -1/2   1   5     -40.74979934       -61927.570     0.336
   8   2p3/2  1/2  -2   3     -40.11619212        11774.330     0.329
   8   2p1/2  1/2   1   3     -40.74885717        61841.380    -0.328
   8   2p3/2  3/2  -2   3     -40.11715861        35185.749     0.998
                                                      0.053     0.000

   8   3s1/2 -1/2  -1  11      -4.49400615       -29945.051    -1.000
   8   3s1/2  1/2  -1   3      -4.50264187        29954.418     1.000
                                                      9.367    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665425        -4285.949    -1.000
   8   3p3/2 -1/2  -2   4      -2.38925053        -1317.597    -0.425
   8   3p1/2 -1/2   1   5      -2.46920777        -7679.195     0.425
   8   3p3/2  1/2  -2   4      -2.39202843         1582.186     0.231
   8   3p1/2  1/2   1   4      -2.46641639         7412.485    -0.231
   8   3p3/2  3/2  -2   3      -2.39503231         4288.069     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.820
                                      (S)           -11.872
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000822


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317749444
                  INT       -0.0317749444     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000686506
                  INT       -0.0000686506     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004660
                  INT       -0.0000004660     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358940631
                  INT       -0.0358940631     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004377826
                  INT       -0.0004377826     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000323829
                  INT       -0.0000323829     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139397346
                  INT       -0.0139397346     RAT   1.0000000000
 IT   3  spin     DNS       -0.0015045613
                  INT       -0.0015045613     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000303842
                  INT        0.0000303842     RAT   1.0000000000
 IT   4  charge   DNS        0.0063921173
                  INT        0.0063921173     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007314910
                  INT       -0.0007314910     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000156181
                  INT        0.0000156181     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322329121
                  INT       -0.0322329121     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000634608
                  INT       -0.0000634608     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025406
                  INT       -0.0000025406     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443808009
                  INT       -0.0443808009     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004991783
                  INT       -0.0004991783     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000050711
                  INT       -0.0000050711     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304568894
                  INT       -0.0304568894     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008623853
                  INT       -0.0008623853     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000131655
                  INT        0.0000131655     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100291065
                  INT       -0.0100291065     RAT   1.0000000000
 IT   8  spin     DNS        0.0023609766
                  INT        0.0023609766     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000718019
                  INT       -0.0000718019     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999353122
 <SCF>:     TOTDOSEF    33.2290026909  TOTDOSEFX   33.2290026909

 <CHRDNS>:  TOTNOS       8.9999353122  DQ          -0.0000646878
 <CHRDNS>:  TOTDOS      33.2290026909  TOTDOSX     33.2290026909


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006469 els.
 E_F CORRECTION      0.00000195
 NEW FERMI ENERGY    0.69802989


  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    0.1756   1.0498    0.0008  -0.0002  -0.00000  0.00000    -0.54 s      0.04
  p    1.7313   1.5380    0.0039  -0.0012   0.00029  0.00000     0.01 ns     0.00
  d    1.7168   0.3341    0.0012   0.0001  -0.00116 -0.00002    -0.00 cor    0.04
  f    0.3844   0.0601   -0.0001   0.0001  -0.00032 -0.00000   -0.00
 sum   4.0081   2.9820    0.0059  -0.0012  -0.00119 -0.00002    -0.54 v+c   -0.49
 E_band         1.28438512 [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    0.2141   0.5618    0.0004  -0.0004  -0.00000  0.00000    -2.01 s      1.30
  p    2.7860   0.6780   -0.0148  -0.0009   0.00041 -0.00001    -0.01 ns    -0.01
  d   15.9154   2.5988   -0.1358  -0.0094   0.01023 -0.00009     0.01 cor    1.29
  f    0.4068   0.0669   -0.0000   0.0001  -0.00031  0.00000   -0.00
 sum  19.3223   3.9054   -0.1502  -0.0106   0.01032 -0.00010    -2.01 v+c   -0.71
 E_band         2.19891782 [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    0.2095   0.6039    0.0006  -0.0007  -0.00000  0.00000    -3.89 s      4.28
  p    2.6327   0.7423   -0.0102  -0.0016   0.00040 -0.00000     0.01 ns    -0.02
  d   18.6766   3.5890   -0.0359  -0.0350   0.00355  0.00051     0.26 cor    4.26
  f    0.3910   0.0637   -0.0001   0.0001  -0.00031  0.00000   -0.00
 sum  21.9099   4.9988   -0.0456  -0.0372   0.00365  0.00051    -3.62 v+c    0.63
 E_band         2.84809588 [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    0.2104   0.6355    0.0004  -0.0000  -0.00000 -0.00000     0.18 s     -2.37
  p    2.5869   0.7805   -0.0112  -0.0005   0.00045 -0.00001    -0.01 ns     0.01
  d   19.1552   4.6021   -0.0770   0.0131   0.01586 -0.00017    -0.12 cor   -2.36
  f    0.3760   0.0608    0.0001   0.0001  -0.00029  0.00000   -0.00
 sum  22.3286   6.0790   -0.0877   0.0127   0.01601 -0.00018     0.06 v+c   -2.30
 E_band         3.49032071 [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    0.2243   1.0450    0.0016   0.0000  -0.00000 -0.00000     0.15 s      0.05
  p    1.6941   1.5403    0.0045  -0.0009   0.00009  0.00001     0.01 ns     0.00
  d    1.9344   0.3539   -0.0075  -0.0004  -0.00049 -0.00002     0.00 cor    0.05
  f    0.3770   0.0614   -0.0017  -0.0001  -0.00016 -0.00000    0.00
 sum   4.2298   3.0007   -0.0032  -0.0015  -0.00056 -0.00002     0.16 v+c    0.20
 E_band         1.27509451 [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    0.2362   0.5564    0.0014  -0.0003  -0.00000  0.00000    -1.51 s      1.19
  p    2.5113   0.7053   -0.0058  -0.0011   0.00019  0.00000     0.01 ns    -0.01
  d   13.7571   2.5938    0.0368  -0.0075   0.00142  0.00004     0.03 cor    1.18
  f    0.4088   0.0678   -0.0018  -0.0002  -0.00017 -0.00000    0.00
 sum  16.9134   3.9232    0.0306  -0.0091   0.00144  0.00004    -1.46 v+c   -0.29
 E_band         2.17658132 [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    0.2353   0.5977    0.0015  -0.0006  -0.00000  0.00000    -3.12 s      3.95
  p    2.3911   0.7664   -0.0029  -0.0016   0.00016  0.00001     0.02 ns    -0.02
  d   18.0719   3.5866    0.0906  -0.0278  -0.00263  0.00043     0.21 cor    3.93
  f    0.3923   0.0647   -0.0018  -0.0002  -0.00017 -0.00000    0.00
 sum  21.0906   5.0153    0.0874  -0.0302  -0.00263  0.00043    -2.88 v+c    1.05
 E_band         2.82234934 [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    0.2392   0.6275    0.0012   0.0010  -0.00000 -0.00000     6.32 s    -11.87
  p    2.3661   0.8007   -0.0064   0.0009   0.00024 -0.00001    -0.03 ns     0.05
  d   20.9464   4.6059   -0.0555   0.1080   0.04990 -0.00130    -0.94 cor  -11.82
  f    0.3768   0.0618   -0.0014  -0.0001  -0.00016 -0.00000    0.00
 sum  23.9284   6.0959   -0.0621   0.1098   0.04999 -0.00131     5.35 v+c   -6.47
 E_band         3.47075559 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0077           -0.00015
 E_band         4.89057042 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981974631847272     
 <SCF>:   QEL    21.905399544756587     
 <SCF>:   QEL    22.998800060441742     
 <SCF>:   QEL    24.078981453386504     
 <SCF>:   QEL    13.000725078929470     
 <SCF>:   QEL    21.923221886364814     
 <SCF>:   QEL    23.015337055072926     
 <SCF>:   QEL    24.095891622706375     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98197  -0.01803  -0.00000    1  -0.00308   0.00216
       2   721  22  21.90540  -0.09460  -0.00000    1  -0.00308   0.00216
       3   721  23  22.99880  -0.00120   0.00000    1  -0.00308   0.00216
       4   721  24  24.07898   0.07898  -0.00000    1  -0.00308   0.00216
       5   721  13  13.00073   0.00073   0.00000    2   0.00308  -0.00216
       6   721  22  21.92322  -0.07678  -0.00000    2   0.00308  -0.00216
       7   721  23  23.01534   0.01534  -0.00000    2   0.00308  -0.00216
       8   721  24  24.09589   0.09589   0.00000    2   0.00308  -0.00216

     total energy       -3090.29884268

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750679
 *******************************************************************************

     rms-error for type  1:  V =  1.1429D-03     B =  5.0450D-04
     rms-error for type  2:  V =  1.7926D-03     B =  1.5006D-03
     rms-error for type  3:  V =  5.5786D-04     B =  2.1680D-03
     rms-error for type  4:  V =  9.5504D-04     B =  1.2275D-03
     rms-error for type  5:  V =  1.1949D-03     B =  3.9871D-04
     rms-error for type  6:  V =  1.0720D-03     B =  1.5236D-03
     rms-error for type  7:  V =  6.1893D-04     B =  2.7965D-03
     rms-error for type  8:  V =  7.3862D-04     B =  1.2472D-03
     iter.  30     average:  V =  1.7926D-03     B =  2.7965D-03

     execution time for last iteration        11.143 sec


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


 *******************************************************************************
  30 ERR 0.179E-02 0.280E-02 EF  0.69803  0.00000 D  33.229 M   0.0077  -0.0001
     ETOT      -3090.29884268    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393301     2     2    core     -
          Al     1  13   2  s  1/2      -6.754913     2     4    core     -
          Al     1  13   2  p  1/2      -3.998045
          Al     1  13   2  p  3/2      -3.965713     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632358     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142820     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698690
          Ti     2  22   2  p  3/2     -31.275687     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378118     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693752
          Ti     2  22   3  p  3/2      -1.645604     6    18    core     -

          V      3  23   1  s  1/2    -392.040370     2     2    core     -
          V      3  23   2  s  1/2     -42.995066     2     4    core     -
          V      3  23   2  p  1/2     -36.119501
          V      3  23   2  p  3/2     -35.599202     6    10    core     -
          V      3  23   3  s  1/2      -3.940223     2    12    core     -
          V      3  23   3  p  1/2      -2.083736
          V      3  23   3  p  3/2      -2.022267     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211299     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054938     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743367
          Cr     4  24   2  p  3/2     -40.109758     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493107     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462648
          Cr     4  24   3  p  3/2      -2.385917     6    18    core     -

          Al     5  13   1  s  1/2    -109.403137     2     2    core     -
          Al     5  13   2  s  1/2      -6.762245     2     4    core     -
          Al     5  13   2  p  1/2      -4.005458
          Al     5  13   2  p  3/2      -3.973114     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642102     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153515     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709278
          Ti     6  22   2  p  3/2     -31.286280     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386253     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701204
          Ti     6  22   3  p  3/2      -1.652989     6    18    core     -

          V      7  23   1  s  1/2    -392.049757     2     2    core     -
          V      7  23   2  s  1/2     -43.004803     2     4    core     -
          V      7  23   2  p  1/2     -36.129192
          V      7  23   2  p  3/2     -35.608896     6    10    core     -
          V      7  23   3  s  1/2      -3.948311     2    12    core     -
          V      7  23   3  p  1/2      -2.091356
          V      7  23   3  p  3/2      -2.029832     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217414     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060740     2     4    core     -
          Cr     8  24   2  p  1/2     -40.749190
          Cr     8  24   2  p  3/2     -40.115579     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498320     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467605
          Cr     8  24   3  p  3/2      -2.390841     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39330896      -345273.026    -0.997
   1   1s1/2  1/2  -1   2    -109.39329204       345273.065     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75492341       -23341.026    -1.000
   1   2s1/2  1/2  -1   3      -6.75490270        23341.030     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96572588        -3544.830    -1.000
   1   2p3/2 -1/2  -2   4      -3.96571725        -1182.403    -0.332
   1   2p1/2 -1/2   1   5      -3.99804036        -6006.002     0.332
   1   2p3/2  1/2  -2   3      -3.96570863         1180.821     0.334
   1   2p1/2  1/2   1   3      -3.99804897         6007.579    -0.334
   1   2p3/2  3/2  -2   3      -3.96570001         3544.835     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          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    -355.63236175     -1761355.990    -0.992
   2   1s1/2  1/2  -1   2    -355.63235485      1761356.036     0.992
                                                      0.045    -0.000

   2   2s1/2 -1/2  -1   8     -38.14294873      -154130.167    -0.999
   2   2s1/2  1/2  -1   3     -38.14269227       154131.546     0.999
                                                      1.378    -0.000

   2   2p3/2 -3/2  -2  10     -31.27578938       -25846.483    -0.998
   2   2p3/2 -1/2  -2   3     -31.27572091        -8619.039    -0.332
   2   2p1/2 -1/2   1   5     -31.69865611       -45064.934     0.331
   2   2p3/2  1/2  -2   3     -31.27565246         8612.032     0.333
   2   2p1/2  1/2   1   3     -31.69872326        45071.705    -0.332
   2   2p3/2  3/2  -2   3     -31.27558404        25846.716     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37849993       -21231.984    -1.000
   2   3s1/2  1/2  -1   3      -3.37773594        21231.848     1.000
                                                     -0.136     0.000

   2   3p3/2 -3/2  -2  14      -1.64598410        -2968.862    -1.000
   2   3p3/2 -1/2  -2   4      -1.64572800        -1003.078    -0.319
   2   3p1/2 -1/2   1   5      -1.69362743        -5177.870     0.319
   2   3p3/2  1/2  -2   3      -1.64547461          976.757     0.347
   2   3p1/2  1/2   1   3      -1.69388105         5204.215    -0.347
   2   3p3/2  3/2  -2   3      -1.64522385         2968.831     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.278
                                      (S)             1.288
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000654

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04037372     -2023734.501    -0.991
   3   1s1/2  1/2  -1   2    -392.04036548      2023734.663     0.991
                                                      0.163    -0.000

   3   2s1/2 -1/2  -1   7     -42.99560521      -180156.728    -0.998
   3   2s1/2  1/2  -1   3     -42.99452671       180162.666     0.998
                                                      5.938    -0.000

   3   2p3/2 -3/2  -2   9     -35.59962756       -30275.947    -0.998
   3   2p3/2 -1/2  -2   3     -35.59934386       -10106.002    -0.331
   3   2p1/2 -1/2   1   5     -36.11936287       -53000.741     0.330
   3   2p3/2  1/2  -2   3     -35.59906046        10078.364     0.334
   3   2p1/2  1/2   1   3     -36.11964038        53027.362    -0.333
   3   2p3/2  3/2  -2   3     -35.59877737        30276.951     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94162730       -25396.855    -1.000
   3   3s1/2  1/2  -1   3      -3.93881776        25395.001     1.000
                                                     -1.855     0.000

   3   3p3/2 -3/2  -2  14      -2.02364276        -3601.351    -1.000
   3   3p3/2 -1/2  -2   4      -2.02269766        -1248.677    -0.293
   3   3p1/2 -1/2   1   5      -2.08330374        -6276.866     0.292
   3   3p3/2  1/2  -2   4      -2.02178121         1157.991     0.372
   3   3p1/2  1/2   1   4      -2.08422287         6367.968    -0.372
   3   3p3/2  3/2  -2   3      -2.02089098         3600.925     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.224
                                      (S)             4.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000824

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21130286     -2312162.337    -0.990
   4   1s1/2  1/2  -1   2    -430.21129583      2312162.230     0.990
                                                     -0.107     0.000

   4   2s1/2 -1/2  -1   7     -48.05452516      -209115.037    -0.998
   4   2s1/2  1/2  -1   3     -48.05535053       209110.338     0.998
                                                     -4.699     0.000

   4   2p3/2 -3/2  -2   9     -40.10943753       -35187.726    -0.998
   4   2p3/2 -1/2  -2   3     -40.10965137       -11719.164    -0.334
   4   2p1/2 -1/2   1   5     -40.74347198       -61894.033     0.332
   4   2p3/2  1/2  -2   3     -40.10986534        11739.086     0.332
   4   2p1/2  1/2   1   3     -40.74326290        61874.915    -0.331
   4   2p3/2  3/2  -2   3     -40.11007945        35186.933     0.998
                                                      0.012     0.000

   4   3s1/2 -1/2  -1  11      -4.49215818       -29942.828    -1.000
   4   3s1/2  1/2  -1   3      -4.49405559        29945.307     1.000
                                                      2.479    -0.000

   4   3p3/2 -3/2  -2  14      -2.38500304        -4285.210    -1.000
   4   3p3/2 -1/2  -2   4      -2.38560241        -1400.772    -0.354
   4   3p1/2 -1/2   1   5      -2.46296434        -7592.173     0.354
   4   3p3/2  1/2  -2   3      -2.38621127         1458.223     0.312
   4   3p1/2  1/2   1   3      -2.46235191         7534.156    -0.312
   4   3p3/2  3/2  -2   3      -2.38683009         4285.775     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -2.317
                                      (S)            -2.328
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000153

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40314232      -345274.501    -0.997
   5   1s1/2  1/2  -1   2    -109.40313230       345274.536     0.997
                                                      0.034    -0.000

   5   2s1/2 -1/2  -1  12      -6.76225133       -23346.346    -1.000
   5   2s1/2  1/2  -1   3      -6.76223781        23346.357     1.000
                                                      0.011    -0.000

   5   2p3/2 -3/2  -2  18      -3.97312295        -3546.105    -1.000
   5   2p3/2 -1/2  -2   3      -3.97311715        -1182.568    -0.333
   5   2p1/2 -1/2   1   5      -4.00545557        -6008.399     0.333
   5   2p3/2  1/2  -2   3      -3.97311135         1181.504     0.334
   5   2p1/2  1/2   1   3      -4.00546136         6009.458    -0.333
   5   2p3/2  3/2  -2   3      -3.97310554         3546.110     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    -355.64210489     -1761355.202    -0.992
   6   1s1/2  1/2  -1   2    -355.64209846      1761355.249     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15362815      -154129.644    -0.999
   6   2s1/2  1/2  -1   3     -38.15340166       154130.863     0.999
                                                      1.219    -0.000

   6   2p3/2 -3/2  -2  10     -31.28637120       -25846.230    -0.998
   6   2p3/2 -1/2  -2   3     -31.28631063        -8618.545    -0.332
   6   2p1/2 -1/2   1   5     -31.70924840       -45064.852     0.332
   6   2p3/2  1/2  -2   3     -31.28625009         8612.347     0.333
   6   2p1/2  1/2   1   3     -31.70930780        45070.842    -0.332
   6   2p3/2  3/2  -2   3     -31.28618956        25846.436     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38659242       -21246.395    -1.000
   6   3s1/2  1/2  -1   3      -3.38591327        21246.296     1.000
                                                     -0.098     0.000

   6   3p3/2 -3/2  -2  14      -1.65332808        -2972.179    -1.000
   6   3p3/2 -1/2  -2   4      -1.65309999        -1002.693    -0.321
   6   3p1/2 -1/2   1   5      -1.70109355        -5185.035     0.320
   6   3p3/2  1/2  -2   3      -1.65287404          979.233     0.346
   6   3p1/2  1/2   1   3      -1.70131964         5208.507    -0.345
   6   3p3/2  3/2  -2   3      -1.65265019         2972.160     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.160
                                      (S)             1.169
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000586

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04975965     -2023734.513    -0.991
   7   1s1/2  1/2  -1   2    -392.04975393      2023734.664     0.991
                                                      0.151    -0.000

   7   2s1/2 -1/2  -1   7     -43.00530147      -180156.786    -0.998
   7   2s1/2  1/2  -1   3     -43.00430423       180162.294     0.998
                                                      5.508    -0.000

   7   2p3/2 -3/2  -2   9     -35.60928833       -30275.882    -0.998
   7   2p3/2 -1/2  -2   3     -35.60902624       -10104.911    -0.331
   7   2p1/2 -1/2   1   5     -36.12906439       -53001.578     0.330
   7   2p3/2  1/2  -2   3     -35.60876441        10079.377     0.334
   7   2p1/2  1/2   1   3     -36.12932076        53026.169    -0.333
   7   2p3/2  3/2  -2   3     -35.60850284        30276.813     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94960831       -25407.694    -1.000
   7   3s1/2  1/2  -1   3      -3.94701311        25405.939     1.000
                                                     -1.756     0.000

   7   3p3/2 -3/2  -2  14      -2.03110280        -3603.993    -1.000
   7   3p3/2 -1/2  -2   4      -2.03023198        -1245.646    -0.296
   7   3p1/2 -1/2   1   5      -2.09095448        -6285.309     0.296
   7   3p3/2  1/2  -2   4      -2.02938550         1161.919     0.369
   7   3p1/2  1/2   1   4      -2.09180347         6369.428    -0.369
   7   3p3/2  3/2  -2   3      -2.02856144         3603.593     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.883
                                      (S)             3.904
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000715

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21740837     -2312163.641    -0.990
   8   1s1/2  1/2  -1   2    -430.21741924      2312163.058     0.990
                                                     -0.583     0.000

   8   2s1/2 -1/2  -1   7     -48.05890067      -209123.331    -0.998
   8   2s1/2  1/2  -1   3     -48.06258007       209102.761     0.998
                                                    -20.569     0.000

   8   2p3/2 -3/2  -2   9     -40.11413928       -35189.161    -0.998
   8   2p3/2 -1/2  -2   4     -40.11509612       -11684.759    -0.337
   8   2p1/2 -1/2   1   5     -40.74966162       -61927.277     0.336
   8   2p3/2  1/2  -2   3     -40.11605578        11774.121     0.329
   8   2p1/2  1/2   1   3     -40.74872331        61841.440    -0.328
   8   2p3/2  3/2  -2   3     -40.11701830        35185.688     0.998
                                                      0.052     0.000

   8   3s1/2 -1/2  -1  11      -4.49402012       -29944.937    -1.000
   8   3s1/2  1/2  -1   3      -4.50262067        29954.260     1.000
                                                      9.322    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666883        -4285.928    -1.000
   8   3p3/2 -1/2  -2   4      -2.38925537        -1317.961    -0.425
   8   3p1/2 -1/2   1   5      -2.46919768        -7678.770     0.424
   8   3p3/2  1/2  -2   4      -2.39202215         1581.470     0.231
   8   3p1/2  1/2   1   4      -2.46641749         7413.151    -0.231
   8   3p3/2  3/2  -2   3      -2.39501300         4288.038     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -11.778
                                      (S)           -11.830
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000819


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317754782
                  INT       -0.0317754782     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000683747
                  INT       -0.0000683747     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004513
                  INT       -0.0000004513     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358914828
                  INT       -0.0358914828     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004328074
                  INT       -0.0004328074     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000323784
                  INT       -0.0000323784     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139378567
                  INT       -0.0139378567     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014965181
                  INT       -0.0014965181     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000301851
                  INT        0.0000301851     RAT   1.0000000000
 IT   4  charge   DNS        0.0063912646
                  INT        0.0063912646     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007360826
                  INT       -0.0007360826     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000155562
                  INT        0.0000155562     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322331479
                  INT       -0.0322331479     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000631009
                  INT       -0.0000631009     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025158
                  INT       -0.0000025158     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443804697
                  INT       -0.0443804697     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004956611
                  INT       -0.0004956611     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000050332
                  INT       -0.0000050332     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304571118
                  INT       -0.0304571118     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008525771
                  INT       -0.0008525771     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000128113
                  INT        0.0000128113     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100300520
                  INT       -0.0100300520     RAT   1.0000000000
 IT   8  spin     DNS        0.0023537112
                  INT        0.0023537112     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000715888
                  INT       -0.0000715888     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000879253
 <SCF>:     TOTDOSEF    33.2275258106  TOTDOSEFX   33.2275258106

 <CHRDNS>:  TOTNOS       9.0000879253  DQ           0.0000879253
 <CHRDNS>:  TOTDOS      33.2275258106  TOTDOSX     33.2275258106


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00008793 els.
 E_F CORRECTION     -0.00000265
 NEW FERMI ENERGY    0.69802724


  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    0.1756   1.0498    0.0008  -0.0002  -0.00000  0.00000    -0.54 s      0.04
  p    1.7312   1.5380    0.0039  -0.0011   0.00029  0.00000     0.01 ns     0.00
  d    1.7168   0.3341    0.0012   0.0001  -0.00116 -0.00002    -0.00 cor    0.04
  f    0.3843   0.0601   -0.0001   0.0001  -0.00032 -0.00000   -0.00
 sum   4.0080   2.9820    0.0058  -0.0012  -0.00118 -0.00002    -0.54 v+c   -0.50
 E_band         1.28437862 [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    0.2141   0.5617    0.0004  -0.0004  -0.00000  0.00000    -1.99 s      1.29
  p    2.7859   0.6780   -0.0148  -0.0009   0.00041 -0.00001    -0.01 ns    -0.01
  d   15.9152   2.5988   -0.1359  -0.0093   0.01019 -0.00009     0.01 cor    1.28
  f    0.4068   0.0669   -0.0000   0.0001  -0.00031  0.00000   -0.00
 sum  19.3219   3.9054   -0.1503  -0.0105   0.01028 -0.00010    -1.99 v+c   -0.71
 E_band         2.19890168 [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    0.2095   0.6039    0.0006  -0.0007  -0.00000  0.00000    -3.87 s      4.25
  p    2.6325   0.7423   -0.0102  -0.0015   0.00040 -0.00000     0.01 ns    -0.02
  d   18.6758   3.5890   -0.0369  -0.0347   0.00357  0.00051     0.26 cor    4.22
  f    0.3910   0.0637   -0.0001   0.0001  -0.00031  0.00000   -0.00
 sum  21.9088   4.9988   -0.0466  -0.0369   0.00366  0.00050    -3.60 v+c    0.62
 E_band         2.84808104 [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    0.2104   0.6355    0.0004  -0.0000  -0.00000 -0.00000     0.16 s     -2.33
  p    2.5867   0.7805   -0.0112  -0.0004   0.00045 -0.00001    -0.01 ns     0.01
  d   19.1536   4.6022   -0.0762   0.0127   0.01564 -0.00017    -0.11 cor   -2.32
  f    0.3760   0.0608    0.0001   0.0001  -0.00029  0.00000   -0.00
 sum  22.3267   6.0790   -0.0869   0.0123   0.01580 -0.00018     0.04 v+c   -2.28
 E_band         3.49031930 [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    0.2243   1.0450    0.0016   0.0000  -0.00000 -0.00000     0.15 s      0.05
  p    1.6940   1.5403    0.0044  -0.0009   0.00009  0.00001     0.01 ns     0.00
  d    1.9344   0.3539   -0.0075  -0.0004  -0.00049 -0.00002     0.00 cor    0.05
  f    0.3770   0.0614   -0.0017  -0.0001  -0.00016 -0.00000    0.00
 sum   4.2296   3.0007   -0.0032  -0.0015  -0.00056 -0.00002     0.16 v+c    0.20
 E_band         1.27508136 [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    0.2362   0.5564    0.0014  -0.0003  -0.00000  0.00000    -1.49 s      1.17
  p    2.5111   0.7053   -0.0058  -0.0011   0.00019  0.00000     0.01 ns    -0.01
  d   13.7569   2.5937    0.0369  -0.0075   0.00138  0.00004     0.03 cor    1.16
  f    0.4088   0.0678   -0.0018  -0.0002  -0.00017 -0.00000    0.00
 sum  16.9130   3.9232    0.0308  -0.0090   0.00140  0.00004    -1.45 v+c   -0.29
 E_band         2.17656636 [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    0.2352   0.5977    0.0015  -0.0006  -0.00000  0.00000    -3.09 s      3.90
  p    2.3909   0.7664   -0.0029  -0.0016   0.00016  0.00001     0.02 ns    -0.02
  d   18.0714   3.5866    0.0905  -0.0275  -0.00262  0.00042     0.21 cor    3.88
  f    0.3923   0.0647   -0.0018  -0.0002  -0.00017 -0.00000    0.00
 sum  21.0898   5.0153    0.0873  -0.0299  -0.00262  0.00043    -2.85 v+c    1.03
 E_band         2.82232935 [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    0.2392   0.6275    0.0012   0.0010  -0.00000 -0.00000     6.30 s    -11.83
  p    2.3659   0.8007   -0.0064   0.0009   0.00024 -0.00001    -0.03 ns     0.05
  d   20.9455   4.6060   -0.0553   0.1075   0.04968 -0.00129    -0.94 cor  -11.78
  f    0.3768   0.0618   -0.0014  -0.0001  -0.00015 -0.00000    0.00
 sum  23.9273   6.0959   -0.0619   0.1094   0.04976 -0.00131     5.33 v+c   -6.44
 E_band         3.47075173 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2275   9.0000             0.0077           -0.00015
 E_band         4.89054823 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981978676951753     
 <SCF>:   QEL    21.905379245769023     
 <SCF>:   QEL    22.998791645794448     
 <SCF>:   QEL    24.079016511954997     
 <SCF>:   QEL    13.000703974013142     
 <SCF>:   QEL    21.923208094838191     
 <SCF>:   QEL    23.015324184662504     
 <SCF>:   QEL    24.095919775030538     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98198  -0.01802   0.00000    1  -0.00307   0.00215
       2   721  22  21.90538  -0.09462  -0.00000    1  -0.00307   0.00215
       3   721  23  22.99879  -0.00121  -0.00000    1  -0.00307   0.00215
       4   721  24  24.07902   0.07902   0.00000    1  -0.00307   0.00215
       5   721  13  13.00070   0.00070   0.00000    2   0.00307  -0.00215
       6   721  22  21.92321  -0.07679  -0.00000    2   0.00307  -0.00215
       7   721  23  23.01532   0.01532  -0.00000    2   0.00307  -0.00215
       8   721  24  24.09592   0.09592  -0.00000    2   0.00307  -0.00215

     total energy       -3090.29884295

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750678
 *******************************************************************************

     rms-error for type  1:  V =  1.1145D-03     B =  4.9532D-04
     rms-error for type  2:  V =  1.4172D-03     B =  1.4794D-03
     rms-error for type  3:  V =  5.8671D-04     B =  2.1423D-03
     rms-error for type  4:  V =  6.2591D-04     B =  1.2216D-03
     rms-error for type  5:  V =  1.1596D-03     B =  3.9142D-04
     rms-error for type  6:  V =  9.0568D-04     B =  1.4981D-03
     rms-error for type  7:  V =  6.9091D-04     B =  2.7643D-03
     rms-error for type  8:  V =  4.1963D-04     B =  1.2460D-03
     iter.  31     average:  V =  1.4172D-03     B =  2.7643D-03

     execution time for last iteration        11.122 sec


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


 *******************************************************************************
  31 ERR 0.142E-02 0.276E-02 EF  0.69803 -0.00000 D  33.228 M   0.0077  -0.0001
     ETOT      -3090.29884295    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393270     2     2    core     -
          Al     1  13   2  s  1/2      -6.754908     2     4    core     -
          Al     1  13   2  p  1/2      -3.998041
          Al     1  13   2  p  3/2      -3.965709     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632210     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142805     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698659
          Ti     2  22   2  p  3/2     -31.275657     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378137     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693766
          Ti     2  22   3  p  3/2      -1.645618     6    18    core     -

          V      3  23   1  s  1/2    -392.040073     2     2    core     -
          V      3  23   2  s  1/2     -42.994950     2     4    core     -
          V      3  23   2  p  1/2     -36.119363
          V      3  23   2  p  3/2     -35.599066     6    10    core     -
          V      3  23   3  s  1/2      -3.940223     2    12    core     -
          V      3  23   3  p  1/2      -2.083736
          V      3  23   3  p  3/2      -2.022267     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210689     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054672     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743056
          Cr     4  24   2  p  3/2     -40.109451     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493095     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462638
          Cr     4  24   3  p  3/2      -2.385907     6    18    core     -

          Al     5  13   1  s  1/2    -109.403061     2     2    core     -
          Al     5  13   2  s  1/2      -6.762199     2     4    core     -
          Al     5  13   2  p  1/2      -4.005414
          Al     5  13   2  p  3/2      -3.973070     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641966     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153498     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709248
          Ti     6  22   2  p  3/2     -31.286251     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386266     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.049499     2     2    core     -
          V      7  23   2  s  1/2     -43.004704     2     4    core     -
          V      7  23   2  p  1/2     -36.129075
          V      7  23   2  p  3/2     -35.608779     6    10    core     -
          V      7  23   3  s  1/2      -3.948310     2    12    core     -
          V      7  23   3  p  1/2      -2.091355
          V      7  23   3  p  3/2      -2.029831     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216864     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060514     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748922
          Cr     8  24   2  p  3/2     -40.115314     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498315     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467600
          Cr     8  24   3  p  3/2      -2.390837     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39327745      -345272.956    -0.997
   1   1s1/2  1/2  -1   2    -109.39326252       345272.991     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.75491692       -23341.035    -1.000
   1   2s1/2  1/2  -1   3      -6.75489861        23341.039     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96572058        -3544.830    -1.000
   1   2p3/2 -1/2  -2   3      -3.96571294        -1182.311    -0.333
   1   2p1/2 -1/2   1   5      -3.99803703        -6006.093     0.332
   1   2p3/2  1/2  -2   3      -3.96570531         1180.912     0.334
   1   2p1/2  1/2   1   3      -3.99804465         6007.488    -0.334
   1   2p3/2  3/2  -2   3      -3.96569768         3544.835     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.63221297     -1761355.793    -0.992
   2   1s1/2  1/2  -1   2    -355.63220639      1761355.837     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.14292534      -154129.982    -0.999
   2   2s1/2  1/2  -1   3     -38.14268453       154131.276     0.999
                                                      1.294    -0.000

   2   2p3/2 -3/2  -2  10     -31.27575379       -25846.436    -0.998
   2   2p3/2 -1/2  -2   3     -31.27568948        -8618.808    -0.332
   2   2p1/2 -1/2   1   5     -31.69862779       -45065.046     0.332
   2   2p3/2  1/2  -2   3     -31.27562518         8612.226     0.333
   2   2p1/2  1/2   1   3     -31.69869087        45071.407    -0.332
   2   2p3/2  3/2  -2   3     -31.27556091        25846.655     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37849523       -21232.073    -1.000
   2   3s1/2  1/2  -1   3      -3.37777783        21231.945     1.000
                                                     -0.128     0.000

   2   3p3/2 -3/2  -2  14      -1.64597542        -2968.881    -1.000
   2   3p3/2 -1/2  -2   4      -1.64573509        -1002.247    -0.320
   2   3p1/2 -1/2   1   5      -1.69364967        -5178.744     0.320
   2   3p3/2  1/2  -2   3      -1.64549715          977.530     0.346
   2   3p1/2  1/2   1   3      -1.69388784         5203.482    -0.346
   2   3p3/2  3/2  -2   3      -1.64526153         2968.852     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.201
                                      (S)             1.210
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000615

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04007655     -2023734.239    -0.991
   3   1s1/2  1/2  -1   2    -392.04006890      2023734.396     0.991
                                                      0.157    -0.000

   3   2s1/2 -1/2  -1   7     -42.99547006      -180156.462    -0.998
   3   2s1/2  1/2  -1   3     -42.99443011       180162.190     0.998
                                                      5.728    -0.000

   3   2p3/2 -3/2  -2   9     -35.59947607       -30275.882    -0.998
   3   2p3/2 -1/2  -2   3     -35.59920255       -10105.476    -0.331
   3   2p1/2 -1/2   1   5     -36.11922997       -53001.076     0.330
   3   2p3/2  1/2  -2   3     -35.59892932        10078.829     0.334
   3   2p1/2  1/2   1   3     -36.11949753        53026.742    -0.333
   3   2p3/2  3/2  -2   3     -35.59865637        30276.850     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94157703       -25396.752    -1.000
   3   3s1/2  1/2  -1   3      -3.93886823        25394.959     1.000
                                                     -1.793     0.000

   3   3p3/2 -3/2  -2  14      -2.02359342        -3601.331    -1.000
   3   3p3/2 -1/2  -2   4      -2.02268325        -1246.832    -0.294
   3   3p1/2 -1/2   1   5      -2.08331812        -6278.688     0.294
   3   3p3/2  1/2  -2   4      -2.02179967         1159.410     0.371
   3   3p1/2  1/2   1   4      -2.08420429         6366.514    -0.371
   3   3p3/2  3/2  -2   3      -2.02094050         3600.918     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.070
                                      (S)             4.092
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000793

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21069278     -2312161.837    -0.990
   4   1s1/2  1/2  -1   2    -430.21068571      2312161.762     0.990
                                                     -0.075     0.000

   4   2s1/2 -1/2  -1   7     -48.05436325      -209113.678    -0.998
   4   2s1/2  1/2  -1   3     -48.05497991       209110.153     0.998
                                                     -3.525     0.000

   4   2p3/2 -3/2  -2   9     -40.10921169       -35187.456    -0.998
   4   2p3/2 -1/2  -2   3     -40.10937122       -11721.631    -0.333
   4   2p1/2 -1/2   1   5     -40.74313454       -61891.311     0.332
   4   2p3/2  1/2  -2   3     -40.10953084        11736.491     0.332
   4   2p1/2  1/2   1   3     -40.74297859        61877.054    -0.331
   4   2p3/2  3/2  -2   3     -40.10969053        35186.861     0.998
                                                      0.009     0.000

   4   3s1/2 -1/2  -1  11      -4.49238981       -29942.849    -1.000
   4   3s1/2  1/2  -1   3      -4.49380085        29944.769     1.000
                                                      1.921    -0.000

   4   3p3/2 -3/2  -2  14      -2.38522937        -4285.221    -1.000
   4   3p3/2 -1/2  -2   4      -2.38567608        -1407.711    -0.349
   4   3p1/2 -1/2   1   5      -2.46287100        -7585.061     0.349
   4   3p3/2  1/2  -2   3      -2.38612804         1450.351     0.317
   4   3p1/2  1/2   1   3      -2.46241627         7541.982    -0.317
   4   3p3/2  3/2  -2   3      -2.38658546         4285.660     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -1.671
                                      (S)            -1.679
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000105

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40306494      -345274.427    -0.997
   5   1s1/2  1/2  -1   2    -109.40305707       345274.458     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.76220435       -23346.343    -1.000
   5   2s1/2  1/2  -1   3      -6.76219333        23346.354     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97307700        -3546.102    -1.000
   5   2p3/2 -1/2  -2   3      -3.97307222        -1182.473    -0.333
   5   2p1/2 -1/2   1   5      -4.00541164        -6008.488     0.333
   5   2p3/2  1/2  -2   3      -3.97306745         1181.597     0.334
   5   2p1/2  1/2   1   3      -4.00541640         6009.359    -0.333
   5   2p3/2  3/2  -2   3      -3.97306267         3546.107     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    -355.64196942     -1761355.022    -0.992
   6   1s1/2  1/2  -1   2    -355.64196312      1761355.068     0.992
                                                      0.047    -0.000

   6   2s1/2 -1/2  -1   8     -38.15360106      -154129.497    -0.999
   6   2s1/2  1/2  -1   3     -38.15339449       154130.607     0.999
                                                      1.110    -0.000

   6   2p3/2 -3/2  -2  10     -31.28633406       -25846.192    -0.998
   6   2p3/2 -1/2  -2   3     -31.28627875        -8618.260    -0.332
   6   2p1/2 -1/2   1   5     -31.70922083       -45065.029     0.332
   6   2p3/2  1/2  -2   3     -31.28622346         8612.600     0.333
   6   2p1/2  1/2   1   3     -31.70927508        45070.500    -0.332
   6   2p3/2  3/2  -2   3     -31.28616818        25846.379     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38657574       -21246.463    -1.000
   6   3s1/2  1/2  -1   3      -3.38595555        21246.377     1.000
                                                     -0.085     0.000

   6   3p3/2 -3/2  -2  14      -1.65330864        -2972.192    -1.000
   6   3p3/2 -1/2  -2   4      -1.65310039        -1001.647    -0.322
   6   3p1/2 -1/2   1   5      -1.70111299        -5186.114     0.322
   6   3p3/2  1/2  -2   3      -1.65289393          980.210     0.345
   6   3p1/2  1/2   1   3      -1.70131958         5207.560    -0.344
   6   3p3/2  3/2  -2   3      -1.65268921         2972.178     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.064
                                      (S)             1.071
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000543

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04950142     -2023734.279    -0.991
   7   1s1/2  1/2  -1   2    -392.04949623      2023734.422     0.991
                                                      0.143    -0.000

   7   2s1/2 -1/2  -1   7     -43.00517305      -180156.626    -0.998
   7   2s1/2  1/2  -1   3     -43.00423574       180161.805     0.998
                                                      5.179    -0.000

   7   2p3/2 -3/2  -2   9     -35.60914847       -30275.837    -0.998
   7   2p3/2 -1/2  -2   3     -35.60890216       -10104.116    -0.331
   7   2p1/2 -1/2   1   5     -36.12895443       -53002.194     0.331
   7   2p3/2  1/2  -2   3     -35.60865608        10080.117     0.334
   7   2p1/2  1/2   1   3     -36.12919538        53025.306    -0.333
   7   2p3/2  3/2  -2   3     -35.60841023        30276.712     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94952963       -25407.588    -1.000
   7   3s1/2  1/2  -1   3      -3.94709026        25405.934     1.000
                                                     -1.654     0.000

   7   3p3/2 -3/2  -2  14      -2.03102580        -3603.970    -1.000
   7   3p3/2 -1/2  -2   4      -2.03020862        -1242.832    -0.298
   7   3p1/2 -1/2   1   5      -2.09097630        -6288.111     0.298
   7   3p3/2  1/2  -2   4      -2.02941291         1164.139     0.367
   7   3p1/2  1/2   1   4      -2.09177438         6367.173    -0.367
   7   3p3/2  3/2  -2   3      -2.02863705         3603.594     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.649
                                      (S)             3.668
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000674

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21685879     -2312163.166    -0.990
   8   1s1/2  1/2  -1   2    -430.21686963      2312162.613     0.990
                                                     -0.554     0.000

   8   2s1/2 -1/2  -1   7     -48.05876587      -209122.102    -0.998
   8   2s1/2  1/2  -1   3     -48.06226247       209102.561     0.998
                                                    -19.541     0.000

   8   2p3/2 -3/2  -2   9     -40.11394611       -35188.915    -0.998
   8   2p3/2 -1/2  -2   4     -40.11485562       -11686.893    -0.336
   8   2p1/2 -1/2   1   5     -40.74937030       -61924.900     0.335
   8   2p3/2  1/2  -2   3     -40.11576768        11771.823     0.329
   8   2p1/2  1/2   1   3     -40.74847852        61843.320    -0.328
   8   2p3/2  3/2  -2   3     -40.11668231        35185.616     0.998
                                                      0.050     0.000

   8   3s1/2 -1/2  -1  11      -4.49422787       -29945.001    -1.000
   8   3s1/2  1/2  -1   3      -4.50240232        29953.834     1.000
                                                      8.833    -0.000

   8   3p3/2 -3/2  -2  14      -2.38687086        -4285.946    -1.000
   8   3p3/2 -1/2  -2   4      -2.38933831        -1322.534    -0.420
   8   3p1/2 -1/2   1   5      -2.46910513        -7674.064     0.420
   8   3p3/2  1/2  -2   4      -2.39196961         1572.898     0.237
   8   3p1/2  1/2   1   4      -2.46646112         7421.700    -0.236
   8   3p3/2  3/2  -2   3      -2.39480242         4287.946     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -11.212
                                      (S)           -11.262
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000781


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757280
                  INT       -0.0317757280     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000628001
                  INT       -0.0000628001     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004548
                  INT       -0.0000004548     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358910393
                  INT       -0.0358910393     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004014723
                  INT       -0.0004014723     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000300696
                  INT       -0.0000300696     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139355931
                  INT       -0.0139355931     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014386585
                  INT       -0.0014386585     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000308679
                  INT        0.0000308679     RAT   1.0000000000
 IT   4  charge   DNS        0.0063930365
                  INT        0.0063930365     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007818626
                  INT       -0.0007818626     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000153106
                  INT        0.0000153106     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322329154
                  INT       -0.0322329154     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000583394
                  INT       -0.0000583394     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023704
                  INT       -0.0000023704     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443826625
                  INT       -0.0443826625     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004625293
                  INT       -0.0004625293     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000031386
                  INT       -0.0000031386     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304585202
                  INT       -0.0304585202     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007670903
                  INT       -0.0007670903     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000120770
                  INT        0.0000120770     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100278712
                  INT       -0.0100278712     RAT   1.0000000000
 IT   8  spin     DNS        0.0023034489
                  INT        0.0023034489     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000685330
                  INT       -0.0000685330     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001327389
 <SCF>:     TOTDOSEF    33.2269239084  TOTDOSEFX   33.2269239084

 <CHRDNS>:  TOTNOS       9.0001327389  DQ           0.0001327389
 <CHRDNS>:  TOTDOS      33.2269239084  TOTDOSX     33.2269239084


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00013274 els.
 E_F CORRECTION     -0.00000399
 NEW FERMI ENERGY    0.69802325


  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    0.1756   1.0498    0.0008  -0.0002  -0.00000  0.00000    -0.50 s      0.04
  p    1.7312   1.5380    0.0041  -0.0010   0.00027  0.00000     0.01 ns     0.00
  d    1.7168   0.3341    0.0015   0.0001  -0.00108 -0.00002    -0.00 cor    0.04
  f    0.3843   0.0601    0.0001   0.0001  -0.00030 -0.00000   -0.00
 sum   4.0080   2.9820    0.0064  -0.0010  -0.00110 -0.00002    -0.50 v+c   -0.46
 E_band         1.28437046 [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    0.2141   0.5617    0.0004  -0.0004  -0.00000  0.00000    -1.84 s      1.21
  p    2.7859   0.6779   -0.0131  -0.0008   0.00038 -0.00001    -0.01 ns    -0.01
  d   15.9157   2.5988   -0.1326  -0.0087   0.00982 -0.00008     0.01 cor    1.20
  f    0.4068   0.0669    0.0001   0.0001  -0.00029  0.00000   -0.00
 sum  19.3224   3.9053   -0.1452  -0.0098   0.00990 -0.00009    -1.84 v+c   -0.64
 E_band         2.19887070 [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    0.2095   0.6039    0.0005  -0.0007  -0.00000  0.00000    -3.67 s      4.09
  p    2.6325   0.7423   -0.0088  -0.0015   0.00037 -0.00000     0.01 ns    -0.02
  d   18.6756   3.5890   -0.0385  -0.0334   0.00323  0.00050     0.25 cor    4.07
  f    0.3910   0.0637    0.0000   0.0001  -0.00029  0.00000   -0.00
 sum  21.9086   4.9988   -0.0466  -0.0355   0.00332  0.00049    -3.41 v+c    0.66
 E_band         2.84805642 [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    0.2104   0.6355    0.0004  -0.0001  -0.00000  0.00000    -0.11 s     -1.68
  p    2.5866   0.7805   -0.0095  -0.0005   0.00041 -0.00001    -0.01 ns     0.01
  d   19.1512   4.6022   -0.0576   0.0075   0.01279 -0.00011    -0.07 cor   -1.67
  f    0.3760   0.0608    0.0002   0.0001  -0.00027  0.00000   -0.00
 sum  22.3242   6.0791   -0.0666   0.0071   0.01293 -0.00012    -0.19 v+c   -1.87
 E_band         3.49033693 [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    0.2243   1.0450    0.0015   0.0000  -0.00000 -0.00000     0.21 s      0.04
  p    1.6940   1.5403    0.0046  -0.0008   0.00007  0.00001     0.01 ns     0.00
  d    1.9343   0.3539   -0.0069  -0.0004  -0.00039 -0.00002     0.00 cor    0.04
  f    0.3770   0.0614   -0.0016  -0.0002  -0.00014 -0.00000    0.00
 sum   4.2296   3.0007   -0.0024  -0.0014  -0.00045 -0.00002     0.22 v+c    0.26
 E_band         1.27505745 [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    0.2362   0.5564    0.0014  -0.0003  -0.00000  0.00000    -1.34 s      1.07
  p    2.5111   0.7053   -0.0043  -0.0010   0.00016  0.00000     0.01 ns    -0.01
  d   13.7570   2.5937    0.0431  -0.0068   0.00096  0.00005     0.03 cor    1.06
  f    0.4088   0.0678   -0.0016  -0.0002  -0.00015 -0.00000    0.00
 sum  16.9130   3.9232    0.0386  -0.0083   0.00098  0.00005    -1.29 v+c   -0.23
 E_band         2.17652919 [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    0.2352   0.5977    0.0015  -0.0006  -0.00000  0.00000    -2.85 s      3.67
  p    2.3909   0.7664   -0.0016  -0.0015   0.00014  0.00001     0.02 ns    -0.02
  d   18.0714   3.5866    0.0944  -0.0254  -0.00289  0.00040     0.20 cor    3.65
  f    0.3923   0.0647   -0.0017  -0.0002  -0.00014 -0.00000    0.00
 sum  21.0899   5.0153    0.0927  -0.0277  -0.00290  0.00040    -2.63 v+c    1.02
 E_band         2.82229618 [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    0.2392   0.6275    0.0012   0.0010  -0.00000 -0.00000     6.07 s    -11.26
  p    2.3658   0.8007   -0.0050   0.0009   0.00021 -0.00001    -0.02 ns     0.05
  d   20.9454   4.6060   -0.0487   0.1028   0.04708 -0.00123    -0.90 cor  -11.21
  f    0.3767   0.0618   -0.0013  -0.0001  -0.00013 -0.00000    0.00
 sum  23.9271   6.0960   -0.0538   0.1046   0.04716 -0.00124     5.16 v+c   -6.06
 E_band         3.47078549 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2269   9.0000             0.0065           -0.00012
 E_band         4.89052208 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981989471045107     
 <SCF>:   QEL    21.905325438013371     
 <SCF>:   QEL    22.998766469174658     
 <SCF>:   QEL    24.079103535059776     
 <SCF>:   QEL    13.000654563118932     
 <SCF>:   QEL    21.923157635486191     
 <SCF>:   QEL    23.015298182503685     
 <SCF>:   QEL    24.096007944463455     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00306   0.00215
       2   721  22  21.90533  -0.09467  -0.00000    1  -0.00306   0.00215
       3   721  23  22.99877  -0.00123   0.00000    1  -0.00306   0.00215
       4   721  24  24.07910   0.07910   0.00000    1  -0.00306   0.00215
       5   721  13  13.00065   0.00065   0.00000    2   0.00306  -0.00215
       6   721  22  21.92316  -0.07684  -0.00000    2   0.00306  -0.00215
       7   721  23  23.01530   0.01530  -0.00000    2   0.00306  -0.00215
       8   721  24  24.09601   0.09601  -0.00000    2   0.00306  -0.00215

     total energy       -3090.29884425

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  9.0993D-04     B =  4.6068D-04
     rms-error for type  2:  V =  5.0484D-04     B =  1.4284D-03
     rms-error for type  3:  V =  8.7766D-04     B =  2.0882D-03
     rms-error for type  4:  V =  9.5300D-04     B =  1.0735D-03
     rms-error for type  5:  V =  1.0867D-03     B =  3.6879D-04
     rms-error for type  6:  V =  3.2979D-04     B =  1.4185D-03
     rms-error for type  7:  V =  8.4641D-04     B =  2.6863D-03
     rms-error for type  8:  V =  1.2124D-03     B =  1.1354D-03
     iter.  32     average:  V =  1.2124D-03     B =  2.6863D-03

     execution time for last iteration        11.082 sec


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


 *******************************************************************************
  32 ERR 0.121E-02 0.269E-02 EF  0.69802 -0.00000 D  33.227 M   0.0065  -0.0001
     ETOT      -3090.29884425    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393257     2     2    core     -
          Al     1  13   2  s  1/2      -6.754905     2     4    core     -
          Al     1  13   2  p  1/2      -3.998039
          Al     1  13   2  p  3/2      -3.965707     6    10    core     -

          Ti     2  22   1  s  1/2    -355.632145     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142783     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698633
          Ti     2  22   2  p  3/2     -31.275631     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378138     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693768
          Ti     2  22   3  p  3/2      -1.645620     6    18    core     -

          V      3  23   1  s  1/2    -392.039984     2     2    core     -
          V      3  23   2  s  1/2     -42.994911     2     4    core     -
          V      3  23   2  p  1/2     -36.119318
          V      3  23   2  p  3/2     -35.599021     6    10    core     -
          V      3  23   3  s  1/2      -3.940221     2    12    core     -
          V      3  23   3  p  1/2      -2.083735
          V      3  23   3  p  3/2      -2.022266     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210553     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054618     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742992
          Cr     4  24   2  p  3/2     -40.109387     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493095     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462638
          Cr     4  24   3  p  3/2      -2.385907     6    18    core     -

          Al     5  13   1  s  1/2    -109.403046     2     2    core     -
          Al     5  13   2  s  1/2      -6.762192     2     4    core     -
          Al     5  13   2  p  1/2      -4.005408
          Al     5  13   2  p  3/2      -3.973064     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641912     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153481     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709227
          Ti     6  22   2  p  3/2     -31.286230     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.049425     2     2    core     -
          V      7  23   2  s  1/2     -43.004674     2     4    core     -
          V      7  23   2  p  1/2     -36.129039
          V      7  23   2  p  3/2     -35.608744     6    10    core     -
          V      7  23   3  s  1/2      -3.948309     2    12    core     -
          V      7  23   3  p  1/2      -2.091354
          V      7  23   3  p  3/2      -2.029831     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216744     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060471     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748869
          Cr     8  24   2  p  3/2     -40.115262     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498317     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467602
          Cr     8  24   3  p  3/2      -2.390838     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39326460      -345272.934    -0.997
   1   1s1/2  1/2  -1   2    -109.39325036       345272.968     0.997
                                                      0.034    -0.000

   1   2s1/2 -1/2  -1  12      -6.75491403       -23341.035    -1.000
   1   2s1/2  1/2  -1   3      -6.75489655        23341.039     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96571779        -3544.830    -1.000
   1   2p3/2 -1/2  -2   3      -3.96571051        -1182.279    -0.333
   1   2p1/2 -1/2   1   5      -3.99803493        -6006.123     0.332
   1   2p3/2  1/2  -2   3      -3.96570322         1180.943     0.334
   1   2p1/2  1/2   1   3      -3.99804221         6007.456    -0.334
   1   2p3/2  3/2  -2   3      -3.96569594         3544.834     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.038
                                      (S)             0.038
  *********************************************************


          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    -355.63214851     -1761355.733    -0.992
   2   1s1/2  1/2  -1   2    -355.63214206      1761355.776     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.14290066      -154129.916    -0.999
   2   2s1/2  1/2  -1   3     -38.14266547       154131.180     0.999
                                                      1.264    -0.000

   2   2p3/2 -3/2  -2  10     -31.27572508       -25846.420    -0.998
   2   2p3/2 -1/2  -2   3     -31.27566226        -8618.725    -0.332
   2   2p1/2 -1/2   1   5     -31.69860171       -45065.088     0.332
   2   2p3/2  1/2  -2   3     -31.27559946         8612.297     0.333
   2   2p1/2  1/2   1   3     -31.69866333        45071.301    -0.332
   2   2p3/2  3/2  -2   3     -31.27553667        25846.634     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37848835       -21232.064    -1.000
   2   3s1/2  1/2  -1   3      -3.37778769        21231.938     1.000
                                                     -0.126     0.000

   2   3p3/2 -3/2  -2  14      -1.64596843        -2968.879    -1.000
   2   3p3/2 -1/2  -2   4      -1.64573376        -1001.945    -0.320
   2   3p1/2 -1/2   1   5      -1.69365366        -5179.043     0.320
   2   3p3/2  1/2  -2   3      -1.64550137          977.806     0.346
   2   3p1/2  1/2   1   3      -1.69388626         5203.203    -0.346
   2   3p3/2  3/2  -2   3      -1.64527120         2968.851     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.173
                                      (S)             1.181
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000601

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03998759     -2023734.169    -0.991
   3   1s1/2  1/2  -1   2    -392.03998015      2023734.324     0.991
                                                      0.155    -0.000

   3   2s1/2 -1/2  -1   7     -42.99542364      -180156.394    -0.998
   3   2s1/2  1/2  -1   3     -42.99439786       180162.045     0.998
                                                      5.651    -0.000

   3   2p3/2 -3/2  -2   9     -35.59942546       -30275.865    -0.998
   3   2p3/2 -1/2  -2   3     -35.59915568       -10105.286    -0.331
   3   2p1/2 -1/2   1   5     -36.11918633       -53001.211     0.330
   3   2p3/2  1/2  -2   3     -35.59888618        10079.002     0.334
   3   2p1/2  1/2   1   3     -36.11945023        53026.527    -0.333
   3   2p3/2  3/2  -2   3     -35.59861695        30276.820     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94155709       -25396.703    -1.000
   3   3s1/2  1/2  -1   3      -3.93888528        25394.933     1.000
                                                     -1.770     0.000

   3   3p3/2 -3/2  -2  14      -2.02357431        -3601.321    -1.000
   3   3p3/2 -1/2  -2   4      -2.02267694        -1246.156    -0.295
   3   3p1/2 -1/2   1   5      -2.08332238        -6279.351     0.294
   3   3p3/2  1/2  -2   4      -2.02180544         1159.932     0.370
   3   3p1/2  1/2   1   4      -2.08419645         6365.974    -0.370
   3   3p3/2  3/2  -2   3      -2.02095769         3600.913     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.014
                                      (S)             4.036
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000782

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21055699     -2312161.715    -0.990
   4   1s1/2  1/2  -1   2    -430.21054989      2312161.652     0.990
                                                     -0.063     0.000

   4   2s1/2 -1/2  -1   7     -48.05434746      -209113.283    -0.998
   4   2s1/2  1/2  -1   3     -48.05488763       209110.187     0.998
                                                     -3.095     0.000

   4   2p3/2 -3/2  -2   9     -40.10917783       -35187.379    -0.998
   4   2p3/2 -1/2  -2   3     -40.10931745       -11722.543    -0.333
   4   2p1/2 -1/2   1   5     -40.74306022       -61890.351     0.332
   4   2p3/2  1/2  -2   3     -40.10945714        11735.548     0.332
   4   2p1/2  1/2   1   3     -40.74292375        61877.876    -0.331
   4   2p3/2  3/2  -2   3     -40.10959689        35186.857     0.998
                                                      0.008     0.000

   4   3s1/2 -1/2  -1  11      -4.49247861       -29942.917    -1.000
   4   3s1/2  1/2  -1   3      -4.49371138        29944.635     1.000
                                                      1.718    -0.000

   4   3p3/2 -3/2  -2  14      -2.38531524        -4285.237    -1.000
   4   3p3/2 -1/2  -2   4      -2.38570565        -1410.293    -0.347
   4   3p1/2 -1/2   1   5      -2.46284022        -7582.444     0.347
   4   3p3/2  1/2  -2   3      -2.38610008         1447.502     0.319
   4   3p1/2  1/2   1   3      -2.46244331         7544.839    -0.319
   4   3p3/2  3/2  -2   3      -2.38649865         4285.631     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -1.433
                                      (S)            -1.440
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000087

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40304920      -345274.407    -0.997
   5   1s1/2  1/2  -1   2    -109.40304208       345274.436     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.76219729       -23346.344    -1.000
   5   2s1/2  1/2  -1   3      -6.76218715        23346.354     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97307017        -3546.102    -1.000
   5   2p3/2 -1/2  -2   3      -3.97306576        -1182.440    -0.333
   5   2p1/2 -1/2   1   5      -4.00540552        -6008.520     0.333
   5   2p3/2  1/2  -2   3      -3.97306134         1181.630     0.334
   5   2p1/2  1/2   1   3      -4.00540993         6009.325    -0.333
   5   2p3/2  3/2  -2   3      -3.97305692         3546.106     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          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    -355.64191537     -1761354.968    -0.992
   6   1s1/2  1/2  -1   2    -355.64190913      1761355.014     0.992
                                                      0.046    -0.000

   6   2s1/2 -1/2  -1   8     -38.15358052      -154129.447    -0.999
   6   2s1/2  1/2  -1   3     -38.15338101       154130.519     0.999
                                                      1.072    -0.000

   6   2p3/2 -3/2  -2  10     -31.28631031       -25846.179    -0.998
   6   2p3/2 -1/2  -2   3     -31.28625687        -8618.159    -0.332
   6   2p1/2 -1/2   1   5     -31.70920050       -45065.094     0.332
   6   2p3/2  1/2  -2   3     -31.28620344         8612.690     0.333
   6   2p1/2  1/2   1   3     -31.70925292        45070.381    -0.332
   6   2p3/2  3/2  -2   3     -31.28615003        25846.360     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38656647       -21246.459    -1.000
   6   3s1/2  1/2  -1   3      -3.38596723        21246.378     1.000
                                                     -0.081     0.000

   6   3p3/2 -3/2  -2  14      -1.65329928        -2972.191    -1.000
   6   3p3/2 -1/2  -2   4      -1.65309807        -1001.274    -0.322
   6   3p1/2 -1/2   1   5      -1.70111735        -5186.486     0.322
   6   3p3/2  1/2  -2   3      -1.65289853          980.556     0.344
   6   3p1/2  1/2   1   3      -1.70131702         5207.212    -0.344
   6   3p3/2  3/2  -2   3      -1.65270062         2972.178     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.029
                                      (S)             1.037
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000528

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04942776     -2023734.217    -0.991
   7   1s1/2  1/2  -1   2    -392.04942276      2023734.357     0.991
                                                      0.140    -0.000

   7   2s1/2 -1/2  -1   7     -43.00513163      -180156.596    -0.998
   7   2s1/2  1/2  -1   3     -43.00421635       180161.654     0.998
                                                      5.058    -0.000

   7   2p3/2 -3/2  -2   9     -35.60910451       -30275.827    -0.998
   7   2p3/2 -1/2  -2   3     -35.60886400       -10103.826    -0.331
   7   2p1/2 -1/2   1   5     -36.12892159       -53002.432     0.331
   7   2p3/2  1/2  -2   3     -35.60862371        10080.392     0.334
   7   2p1/2  1/2   1   3     -36.12915687        53025.000    -0.333
   7   2p3/2  3/2  -2   3     -35.60838363        30276.682     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.94950040       -25407.546    -1.000
   7   3s1/2  1/2  -1   3      -3.94711831        25405.929     1.000
                                                     -1.616     0.000

   7   3p3/2 -3/2  -2  14      -2.03099740        -3603.961    -1.000
   7   3p3/2 -1/2  -2   4      -2.03019990        -1241.802    -0.299
   7   3p1/2 -1/2   1   5      -2.09098426        -6289.135     0.299
   7   3p3/2  1/2  -2   4      -2.02942285         1164.959     0.366
   7   3p1/2  1/2   1   4      -2.09176363         6366.338    -0.366
   7   3p3/2  3/2  -2   3      -2.02866475         3603.593     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.563
                                      (S)             3.582
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000658

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21673834     -2312163.050    -0.990
   8   1s1/2  1/2  -1   2    -430.21674915      2312162.507     0.990
                                                     -0.543     0.000

   8   2s1/2 -1/2  -1   7     -48.05875668      -209121.745    -0.998
   8   2s1/2  1/2  -1   3     -48.06218596       209102.582     0.998
                                                    -19.163     0.000

   8   2p3/2 -3/2  -2   9     -40.11392044       -35188.845    -0.998
   8   2p3/2 -1/2  -2   4     -40.11481251       -11687.687    -0.336
   8   2p1/2 -1/2   1   5     -40.74930889       -61924.060     0.335
   8   2p3/2  1/2  -2   3     -40.11570703        11770.983     0.329
   8   2p1/2  1/2   1   3     -40.74843426        61844.048    -0.328
   8   2p3/2  3/2  -2   3     -40.11660402        35185.610     0.998
                                                      0.049     0.000

   8   3s1/2 -1/2  -1  11      -4.49430820       -29945.081    -1.000
   8   3s1/2  1/2  -1   3      -4.50232574        29953.736     1.000
                                                      8.655    -0.000

   8   3p3/2 -3/2  -2  14      -2.38694814        -4285.965    -1.000
   8   3p3/2 -1/2  -2   4      -2.38937149        -1324.245    -0.419
   8   3p1/2 -1/2   1   5      -2.46907434        -7672.328     0.418
   8   3p3/2  1/2  -2   4      -2.39195283         1569.771     0.239
   8   3p1/2  1/2   1   4      -2.46648054         7424.843    -0.238
   8   3p3/2  3/2  -2   3      -2.39472769         4287.924     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -11.002
                                      (S)           -11.051
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000766


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317753844
                  INT       -0.0317753844     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000607463
                  INT       -0.0000607463     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004556
                  INT       -0.0000004556     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358922482
                  INT       -0.0358922482     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003900091
                  INT       -0.0003900091     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000292207
                  INT       -0.0000292207     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139354990
                  INT       -0.0139354990     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014173479
                  INT       -0.0014173479     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000311117
                  INT        0.0000311117     RAT   1.0000000000
 IT   4  charge   DNS        0.0063944235
                  INT        0.0063944235     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007984661
                  INT       -0.0007984661     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000152051
                  INT        0.0000152051     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322326158
                  INT       -0.0322326158     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000565828
                  INT       -0.0000565828     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000023167
                  INT       -0.0000023167     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443834526
                  INT       -0.0443834526     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004504440
                  INT       -0.0004504440     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000024370
                  INT       -0.0000024370     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304585632
                  INT       -0.0304585632     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007357188
                  INT       -0.0007357188     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000118074
                  INT        0.0000118074     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100265367
                  INT       -0.0100265367     RAT   1.0000000000
 IT   8  spin     DNS        0.0022849838
                  INT        0.0022849838     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000674288
                  INT       -0.0000674288     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000403620
 <SCF>:     TOTDOSEF    33.2278351771  TOTDOSEFX   33.2278351771

 <CHRDNS>:  TOTNOS       9.0000403620  DQ           0.0000403620
 <CHRDNS>:  TOTDOS      33.2278351771  TOTDOSX     33.2278351771


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004036 els.
 E_F CORRECTION     -0.00000121
 NEW FERMI ENERGY    0.69802203


  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    0.1756   1.0498    0.0007  -0.0002  -0.00000  0.00000    -0.49 s      0.04
  p    1.7313   1.5380    0.0041  -0.0010   0.00027  0.00000     0.01 ns     0.00
  d    1.7168   0.3341    0.0016   0.0001  -0.00105 -0.00002    -0.00 cor    0.04
  f    0.3844   0.0601    0.0001   0.0001  -0.00029 -0.00000   -0.00
 sum   4.0081   2.9820    0.0067  -0.0010  -0.00107 -0.00002    -0.49 v+c   -0.45
 E_band         1.28436783 [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    0.2141   0.5617    0.0004  -0.0004  -0.00000  0.00000    -1.79 s      1.18
  p    2.7860   0.6779   -0.0125  -0.0008   0.00036 -0.00001    -0.01 ns    -0.01
  d   15.9161   2.5988   -0.1314  -0.0085   0.00968 -0.00008     0.01 cor    1.17
  f    0.4068   0.0669    0.0002   0.0001  -0.00028  0.00000   -0.00
 sum  19.3230   3.9053   -0.1433  -0.0095   0.00976 -0.00009    -1.79 v+c   -0.61
 E_band         2.19887124 [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    0.2095   0.6039    0.0005  -0.0007  -0.00000  0.00000    -3.60 s      4.04
  p    2.6326   0.7423   -0.0082  -0.0014   0.00036 -0.00000     0.01 ns    -0.02
  d   18.6761   3.5890   -0.0390  -0.0329   0.00311  0.00049     0.25 cor    4.01
  f    0.3910   0.0637    0.0001   0.0001  -0.00028  0.00000   -0.00
 sum  21.9093   4.9988   -0.0466  -0.0349   0.00319  0.00049    -3.34 v+c    0.67
 E_band         2.84805752 [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    0.2104   0.6355    0.0004  -0.0001  -0.00000  0.00000    -0.22 s     -1.44
  p    2.5867   0.7805   -0.0089  -0.0005   0.00040 -0.00001    -0.01 ns     0.01
  d   19.1515   4.6022   -0.0508   0.0057   0.01175 -0.00009    -0.05 cor   -1.43
  f    0.3760   0.0608    0.0002   0.0001  -0.00026  0.00000   -0.00
 sum  22.3247   6.0791   -0.0591   0.0052   0.01188 -0.00010    -0.28 v+c   -1.71
 E_band         3.49032959 [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    0.2243   1.0450    0.0015   0.0000  -0.00000 -0.00000     0.23 s      0.04
  p    1.6941   1.5403    0.0047  -0.0007   0.00007  0.00001     0.01 ns     0.00
  d    1.9343   0.3539   -0.0067  -0.0005  -0.00035 -0.00002     0.00 cor    0.04
  f    0.3770   0.0614   -0.0015  -0.0002  -0.00013 -0.00000    0.00
 sum   4.2297   3.0007   -0.0021  -0.0013  -0.00041 -0.00002     0.24 v+c    0.28
 E_band         1.27505418 [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    0.2362   0.5564    0.0014  -0.0003  -0.00000  0.00000    -1.28 s      1.04
  p    2.5113   0.7053   -0.0038  -0.0010   0.00016  0.00000     0.01 ns    -0.01
  d   13.7572   2.5937    0.0454  -0.0065   0.00080  0.00005     0.03 cor    1.03
  f    0.4088   0.0678   -0.0015  -0.0002  -0.00014 -0.00000    0.00
 sum  16.9134   3.9232    0.0415  -0.0080   0.00082  0.00005    -1.24 v+c   -0.21
 E_band         2.17652513 [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    0.2353   0.5977    0.0015  -0.0005  -0.00000  0.00000    -2.76 s      3.58
  p    2.3910   0.7664   -0.0012  -0.0015   0.00013  0.00001     0.02 ns    -0.02
  d   18.0718   3.5866    0.0959  -0.0247  -0.00299  0.00039     0.19 cor    3.56
  f    0.3923   0.0647   -0.0016  -0.0002  -0.00013 -0.00000    0.00
 sum  21.0904   5.0153    0.0946  -0.0269  -0.00300  0.00039    -2.54 v+c    1.02
 E_band         2.82229337 [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    0.2392   0.6275    0.0012   0.0010  -0.00000 -0.00000     5.99 s    -11.05
  p    2.3660   0.8007   -0.0045   0.0009   0.00020 -0.00001    -0.02 ns     0.05
  d   20.9462   4.6060   -0.0462   0.1011   0.04613 -0.00121    -0.88 cor  -11.00
  f    0.3768   0.0618   -0.0013  -0.0001  -0.00012 -0.00000    0.00
 sum  23.9280   6.0960   -0.0507   0.1028   0.04620 -0.00122     5.09 v+c   -5.91
 E_band         3.47078312 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2278   9.0000             0.0061           -0.00011
 E_band         4.89051651 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981990280105681     
 <SCF>:   QEL    21.905330147749929     
 <SCF>:   QEL    22.998776965304334     
 <SCF>:   QEL    24.079096132499242     
 <SCF>:   QEL    13.000653532766213     
 <SCF>:   QEL    21.923156739593697     
 <SCF>:   QEL    23.015303225119872     
 <SCF>:   QEL    24.095997414417916     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00306   0.00215
       2   721  22  21.90533  -0.09467  -0.00000    1  -0.00306   0.00215
       3   721  23  22.99878  -0.00122   0.00000    1  -0.00306   0.00215
       4   721  24  24.07910   0.07910  -0.00000    1  -0.00306   0.00215
       5   721  13  13.00065   0.00065  -0.00000    2   0.00306  -0.00215
       6   721  22  21.92316  -0.07684  -0.00000    2   0.00306  -0.00215
       7   721  23  23.01530   0.01530   0.00000    2   0.00306  -0.00215
       8   721  24  24.09600   0.09600  -0.00000    2   0.00306  -0.00215

     total energy       -3090.29884466

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  8.6295D-04     B =  4.4880D-04
     rms-error for type  2:  V =  4.9105D-04     B =  1.4091D-03
     rms-error for type  3:  V =  7.5383D-04     B =  2.0678D-03
     rms-error for type  4:  V =  8.1937D-04     B =  1.0189D-03
     rms-error for type  5:  V =  1.0193D-03     B =  3.6116D-04
     rms-error for type  6:  V =  3.2191D-04     B =  1.3900D-03
     rms-error for type  7:  V =  7.4314D-04     B =  2.6571D-03
     rms-error for type  8:  V =  1.0432D-03     B =  1.0929D-03
     iter.  33     average:  V =  1.0432D-03     B =  2.6571D-03

     execution time for last iteration        11.087 sec


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


 *******************************************************************************
  33 ERR 0.104E-02 0.266E-02 EF  0.69802 -0.00000 D  33.228 M   0.0061  -0.0001
     ETOT      -3090.29884466    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393056     2     2    core     -
          Al     1  13   2  s  1/2      -6.754771     2     4    core     -
          Al     1  13   2  p  1/2      -3.997916
          Al     1  13   2  p  3/2      -3.965585     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631381     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142562     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698350
          Ti     2  22   2  p  3/2     -31.275353     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378158     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693782
          Ti     2  22   3  p  3/2      -1.645634     6    18    core     -

          V      3  23   1  s  1/2    -392.038848     2     2    core     -
          V      3  23   2  s  1/2     -42.994433     2     4    core     -
          V      3  23   2  p  1/2     -36.118760
          V      3  23   2  p  3/2     -35.598469     6    10    core     -
          V      3  23   3  s  1/2      -3.940198     2    12    core     -
          V      3  23   3  p  1/2      -2.083714
          V      3  23   3  p  3/2      -2.022246     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208697     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053904     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742132
          Cr     4  24   2  p  3/2     -40.108539     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493072     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462611
          Cr     4  24   3  p  3/2      -2.385882     6    18    core     -

          Al     5  13   1  s  1/2    -109.402774     2     2    core     -
          Al     5  13   2  s  1/2      -6.761978     2     4    core     -
          Al     5  13   2  p  1/2      -4.005207
          Al     5  13   2  p  3/2      -3.972863     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641272     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153312     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709005
          Ti     6  22   2  p  3/2     -31.286013     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386279     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701223
          Ti     6  22   3  p  3/2      -1.653007     6    18    core     -

          V      7  23   1  s  1/2    -392.048482     2     2    core     -
          V      7  23   2  s  1/2     -43.004304     2     4    core     -
          V      7  23   2  p  1/2     -36.128601
          V      7  23   2  p  3/2     -35.608311     6    10    core     -
          V      7  23   3  s  1/2      -3.948295     2    12    core     -
          V      7  23   3  p  1/2      -2.091340
          V      7  23   3  p  3/2      -2.029818     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215090     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059902     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748162
          Cr     8  24   2  p  3/2     -40.114566     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498318     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467595
          Cr     8  24   3  p  3/2      -2.390832     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39305900      -345272.617    -0.997
   1   1s1/2  1/2  -1   2    -109.39305230       345272.634     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75477482       -23341.091    -1.000
   1   2s1/2  1/2  -1   3      -6.75476647        23341.092     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96558982        -3544.835    -1.000
   1   2p3/2 -1/2  -2   3      -3.96558635        -1181.930    -0.333
   1   2p1/2 -1/2   1   5      -3.99791461        -6006.479     0.333
   1   2p3/2  1/2  -2   3      -3.96558288         1181.294     0.333
   1   2p1/2  1/2   1   3      -3.99791808         6007.114    -0.333
   1   2p3/2  3/2  -2   2      -3.96557941         3544.837     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          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    -355.63138368     -1761354.928    -0.992
   2   1s1/2  1/2  -1   2    -355.63137885      1761354.962     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.14264212      -154129.118    -0.999
   2   2s1/2  1/2  -1   3     -38.14248190       154129.977     0.999
                                                      0.859    -0.000

   2   2p3/2 -3/2  -2  10     -31.27541690       -25846.225    -0.998
   2   2p3/2 -1/2  -2   3     -31.27537403        -8617.628    -0.333
   2   2p1/2 -1/2   1   5     -31.69832898       -45065.677     0.332
   2   2p3/2  1/2  -2   3     -31.27533116         8613.239     0.333
   2   2p1/2  1/2   1   3     -31.69837104        45069.919    -0.332
   2   2p3/2  3/2  -2   2     -31.27528830        25846.370     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37839604       -21232.115    -1.000
   2   3s1/2  1/2  -1   3      -3.37791933        21232.023     1.000
                                                     -0.092     0.000

   2   3p3/2 -3/2  -2  14      -1.64587086        -2968.890    -1.000
   2   3p3/2 -1/2  -2   4      -1.64571175         -997.953    -0.324
   2   3p1/2 -1/2   1   5      -1.69370379        -5183.066     0.324
   2   3p3/2  1/2  -2   3      -1.64555368          981.535     0.342
   2   3p1/2  1/2   1   3      -1.69386201         5199.500    -0.342
   2   3p3/2  3/2  -2   3      -1.64539664         2968.870     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.796
                                      (S)             0.802
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000408

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03885015     -2023733.198    -0.991
   3   1s1/2  1/2  -1   2    -392.03884523      2023733.322     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -42.99484569      -180155.553    -0.998
   3   2s1/2  1/2  -1   3     -42.99401969       180160.109     0.998
                                                      4.556    -0.000

   3   2p3/2 -3/2  -2   9     -35.59879454       -30275.650    -0.998
   3   2p3/2 -1/2  -2   3     -35.59857746       -10102.607    -0.332
   3   2p1/2 -1/2   1   5     -36.11865408       -53003.159     0.331
   3   2p3/2  1/2  -2   3     -35.59836056        10081.455     0.334
   3   2p1/2  1/2   1   3     -36.11886646        53023.531    -0.333
   3   2p3/2  3/2  -2   3     -35.59814384        30276.420     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94127301       -25396.188    -1.000
   3   3s1/2  1/2  -1   3      -3.93912310        25394.746     1.000
                                                     -1.442     0.000

   3   3p3/2 -3/2  -2  14      -2.02329874        -3601.212    -1.000
   3   3p3/2 -1/2  -2   4      -2.02258095        -1236.746    -0.302
   3   3p1/2 -1/2   1   5      -2.08337813        -6288.649     0.302
   3   3p3/2  1/2  -2   4      -2.02187976         1167.410     0.363
   3   3p1/2  1/2   1   4      -2.08408141         6358.310    -0.363
   3   3p3/2  3/2  -2   3      -2.02119408         3600.880     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.222
                                      (S)             3.239
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000623

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20870042     -2312160.020    -0.990
   4   1s1/2  1/2  -1   2    -430.20869378      2312160.078     0.990
                                                      0.058    -0.000

   4   2s1/2 -1/2  -1   7     -48.05402911      -209108.561    -0.998
   4   2s1/2  1/2  -1   3     -48.05377927       209109.916     0.998
                                                      1.355    -0.000

   4   2p3/2 -3/2  -2   9     -40.10863808       -35186.446    -0.998
   4   2p3/2 -1/2  -2   3     -40.10857210       -11731.927    -0.332
   4   2p1/2 -1/2   1   5     -40.74210020       -61880.189     0.331
   4   2p3/2  1/2  -2   3     -40.10850614        11725.783     0.333
   4   2p1/2  1/2   1   3     -40.74216477        61886.101    -0.332
   4   2p3/2  3/2  -2   3     -40.10844019        35186.675     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49337252       -29943.664    -1.000
   4   3s1/2  1/2  -1   3      -4.49277084        29943.216     1.000
                                                     -0.448     0.000

   4   3p3/2 -3/2  -2  14      -2.38617760        -4285.411    -1.000
   4   3p3/2 -1/2  -2   4      -2.38597958        -1437.844    -0.326
   4   3p1/2 -1/2   1   5      -2.46251362        -7554.495     0.326
   4   3p3/2  1/2  -2   3      -2.38578258         1419.274     0.340
   4   3p1/2  1/2   1   3      -2.46271125         7573.161    -0.340
   4   3p3/2  3/2  -2   3      -2.38558659         4285.314     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.961
                                      (S)             0.965
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000089

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277327      -345274.096    -0.997
   5   1s1/2  1/2  -1   2    -109.40277426       345274.111     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.76197859       -23346.395    -1.000
   5   2s1/2  1/2  -1   2      -6.76197800        23346.403     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97286391        -3546.105    -1.000
   5   2p3/2 -1/2  -2   3      -3.97286344        -1182.078    -0.333
   5   2p1/2 -1/2   1   5      -4.00520717        -6008.885     0.333
   5   2p3/2  1/2  -2   3      -3.97286297         1181.992     0.333
   5   2p1/2  1/2   1   3      -4.00520763         6008.969    -0.333
   5   2p3/2  3/2  -2   2      -3.97286250         3546.107     1.000
                                                      0.000     0.000

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


          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    -355.64127507     -1761354.242    -0.992
   6   1s1/2  1/2  -1   2    -355.64126944      1761354.280     0.992
                                                      0.039    -0.000

   6   2s1/2 -1/2  -1   8     -38.15336579      -154128.846    -0.999
   6   2s1/2  1/2  -1   3     -38.15325775       154129.416     0.999
                                                      0.570    -0.000

   6   2p3/2 -3/2  -2  10     -31.28605647       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28602719        -8616.857    -0.333
   6   2p1/2 -1/2   1   5     -31.70899110       -45065.948     0.332
   6   2p3/2  1/2  -2   3     -31.28599790         8613.859     0.333
   6   2p1/2  1/2   1   3     -31.70901985        45068.849    -0.332
   6   2p3/2  3/2  -2   2     -31.28596862        25846.122     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38644310       -21246.542    -1.000
   6   3s1/2  1/2  -1   3      -3.38611541        21246.519     1.000
                                                     -0.023     0.000

   6   3p3/2 -3/2  -2  14      -1.65317203        -2972.203    -1.000
   6   3p3/2 -1/2  -2   4      -1.65306177         -996.488    -0.327
   6   3p1/2 -1/2   1   5      -1.70116888        -5191.318     0.327
   6   3p3/2  1/2  -2   3      -1.65295202          985.095     0.339
   6   3p1/2  1/2   1   3      -1.70127865         5202.707    -0.339
   6   3p3/2  3/2  -2   3      -1.65284277         2972.205     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.582
                                      (S)             0.586
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000324

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04848396     -2023733.349    -0.991
   7   1s1/2  1/2  -1   2    -392.04848100      2023733.447     0.991
                                                      0.098    -0.000

   7   2s1/2 -1/2  -1   7     -43.00461122      -180156.241    -0.998
   7   2s1/2  1/2  -1   3     -43.00399735       180159.640     0.998
                                                      3.399    -0.000

   7   2p3/2 -3/2  -2   9     -35.60855282       -30275.704    -0.998
   7   2p3/2 -1/2  -2   3     -35.60839158       -10099.866    -0.332
   7   2p1/2 -1/2   1   5     -36.12852218       -53005.704     0.331
   7   2p3/2  1/2  -2   3     -35.60823043        10084.150     0.334
   7   2p1/2  1/2   1   3     -36.12867997        53020.838    -0.333
   7   2p3/2  3/2  -2   3     -35.60806938        30276.278     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94909384       -25407.097    -1.000
   7   3s1/2  1/2  -1   3      -3.94749543        25406.001     1.000
                                                     -1.097     0.000

   7   3p3/2 -3/2  -2  14      -2.03060019        -3603.860    -1.000
   7   3p3/2 -1/2  -2   4      -2.03006947        -1227.975    -0.310
   7   3p1/2 -1/2   1   5      -2.09108723        -6302.934     0.310
   7   3p3/2  1/2  -2   4      -2.02954785         1176.427     0.356
   7   3p1/2  1/2   1   4      -2.09161040         6354.725    -0.355
   7   3p3/2  3/2  -2   3      -2.02903488         3603.612     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.389
                                      (S)             2.401
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000448

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21508447     -2312161.422    -0.990
   8   1s1/2  1/2  -1   2    -430.21509554      2312160.990     0.990
                                                     -0.432     0.000

   8   2s1/2 -1/2  -1   7     -48.05854447      -209117.415    -0.998
   8   2s1/2  1/2  -1   3     -48.06125918       209102.277     0.998
                                                    -15.138     0.000

   8   2p3/2 -3/2  -2   9     -40.11350337       -35187.984    -0.998
   8   2p3/2 -1/2  -2   4     -40.11421031       -11696.078    -0.336
   8   2p1/2 -1/2   1   5     -40.74851038       -61914.928     0.335
   8   2p3/2  1/2  -2   3     -40.11491879        11762.051     0.330
   8   2p1/2  1/2   1   3     -40.74781762        61851.550    -0.329
   8   2p3/2  3/2  -2   3     -40.11562882        35185.428     0.998
                                                      0.039     0.000

   8   3s1/2 -1/2  -1  11      -4.49513968       -29946.027    -1.000
   8   3s1/2  1/2  -1   3      -4.50149712        29952.723     1.000
                                                      6.697    -0.000

   8   3p3/2 -3/2  -2  14      -2.38774515        -4286.176    -1.000
   8   3p3/2 -1/2  -2   4      -2.38969526        -1343.085    -0.402
   8   3p1/2 -1/2   1   5      -2.46873692        -7653.240     0.402
   8   3p3/2  1/2  -2   4      -2.39174719         1537.622     0.259
   8   3p1/2  1/2   1   4      -2.46667534         7457.187    -0.259
   8   3p3/2  3/2  -2   3      -2.39391874         4287.692     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -8.834
                                      (S)            -8.873
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000620


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317760276
                  INT       -0.0317760276     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000408804
                  INT       -0.0000408804     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000003173
                  INT       -0.0000003173     RAT   0.9999999997
 IT   2  charge   DNS       -0.0358840595
                  INT       -0.0358840595     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002456115
                  INT       -0.0002456115     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000220774
                  INT       -0.0000220774     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139229020
                  INT       -0.0139229020     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011608838
                  INT       -0.0011608838     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000312064
                  INT        0.0000312064     RAT   1.0000000000
 IT   4  charge   DNS        0.0063986545
                  INT        0.0063986545     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009807172
                  INT       -0.0009807172     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000136662
                  INT        0.0000136662     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322319097
                  INT       -0.0322319097     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000383603
                  INT       -0.0000383603     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000016238
                  INT       -0.0000016238     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443870028
                  INT       -0.0443870028     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003152286
                  INT       -0.0003152286     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038127
                  INT        0.0000038127     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304584845
                  INT       -0.0304584845     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003786500
                  INT       -0.0003786500     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000061503
                  INT        0.0000061503     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100231978
                  INT       -0.0100231978     RAT   1.0000000000
 IT   8  spin     DNS        0.0020603825
                  INT        0.0020603825     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000561882
                  INT       -0.0000561882     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001765914
 <SCF>:     TOTDOSEF    33.2270631356  TOTDOSEFX   33.2270631356

 <CHRDNS>:  TOTNOS       9.0001765914  DQ           0.0001765914
 <CHRDNS>:  TOTDOS      33.2270631356  TOTDOSX     33.2270631356


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00017659 els.
 E_F CORRECTION     -0.00000531
 NEW FERMI ENERGY    0.69801672


  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    0.1756   1.0498    0.0005  -0.0001  -0.00000  0.00000    -0.38 s      0.02
  p    1.7311   1.5380    0.0041  -0.0006   0.00020 -0.00000     0.00 ns     0.00
  d    1.7169   0.3341    0.0028   0.0001  -0.00076 -0.00002    -0.00 cor    0.02
  f    0.3844   0.0601    0.0006   0.0001  -0.00021 -0.00000   -0.00
 sum   4.0080   2.9820    0.0080  -0.0005  -0.00077 -0.00002    -0.38 v+c   -0.36
 E_band         1.28435860 [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    0.2141   0.5617    0.0002  -0.0002  -0.00000  0.00000    -1.19 s      0.80
  p    2.7860   0.6779   -0.0073  -0.0005   0.00025 -0.00001    -0.01 ns    -0.01
  d   15.9170   2.5988   -0.1217  -0.0058   0.00813 -0.00007     0.00 cor    0.80
  f    0.4068   0.0669    0.0006   0.0001  -0.00020  0.00000   -0.00
 sum  19.3239   3.9053   -0.1281  -0.0064   0.00817 -0.00007    -1.19 v+c   -0.39
 E_band         2.19887178 [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    0.2095   0.6039    0.0003  -0.0005  -0.00000  0.00000    -2.76 s      3.24
  p    2.6326   0.7422   -0.0040  -0.0011   0.00025 -0.00000     0.01 ns    -0.02
  d   18.6748   3.5891   -0.0530  -0.0265   0.00221  0.00042     0.21 cor    3.22
  f    0.3910   0.0637    0.0006   0.0001  -0.00020  0.00000   -0.00
 sum  21.9079   4.9988   -0.0560  -0.0280   0.00225  0.00042    -2.55 v+c    0.67
 E_band         2.84807891 [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    0.2104   0.6355    0.0003  -0.0002  -0.00000  0.00000    -1.27 s      0.96
  p    2.5867   0.7805   -0.0040  -0.0006   0.00027 -0.00001    -0.00 ns    -0.00
  d   19.1460   4.6023    0.0137  -0.0139   0.00095  0.00013     0.11 cor    0.96
  f    0.3761   0.0608    0.0006   0.0001  -0.00019  0.00000   -0.00
 sum  22.3192   6.0791    0.0106  -0.0146   0.00102  0.00012    -1.16 v+c   -0.20
 E_band         3.49032176 [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    0.2243   1.0450    0.0012   0.0001  -0.00000 -0.00000     0.43 s      0.02
  p    1.6940   1.5403    0.0046  -0.0004  -0.00000  0.00001     0.00 ns     0.00
  d    1.9343   0.3539   -0.0047  -0.0005   0.00001 -0.00001     0.00 cor    0.02
  f    0.3770   0.0614   -0.0010  -0.0002  -0.00004 -0.00000    0.00
 sum   4.2296   3.0006    0.0002  -0.0009  -0.00003 -0.00001     0.44 v+c    0.46
 E_band         1.27502955 [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    0.2362   0.5563    0.0014  -0.0002  -0.00000  0.00000    -0.67 s      0.59
  p    2.5113   0.7052    0.0008  -0.0008   0.00006  0.00000     0.01 ns    -0.00
  d   13.7573   2.5937    0.0658  -0.0036  -0.00086  0.00006     0.02 cor    0.58
  f    0.4087   0.0678   -0.0010  -0.0002  -0.00005 -0.00000    0.00
 sum  16.9135   3.9231    0.0670  -0.0048  -0.00085  0.00006    -0.63 v+c   -0.05
 E_band         2.17649317 [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    0.2352   0.5977    0.0014  -0.0003  -0.00000  0.00000    -1.69 s      2.40
  p    2.3910   0.7663    0.0025  -0.0011   0.00003  0.00001     0.02 ns    -0.01
  d   18.0719   3.5867    0.1071  -0.0152  -0.00373  0.00026     0.12 cor    2.39
  f    0.3922   0.0647   -0.0011  -0.0002  -0.00005 -0.00000    0.00
 sum  21.0904   5.0153    0.1100  -0.0168  -0.00374  0.00026    -1.55 v+c    0.84
 E_band         2.82229357 [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    0.2392   0.6275    0.0012   0.0008  -0.00000 -0.00000     5.10 s     -8.87
  p    2.3660   0.8006   -0.0002   0.0007   0.00008 -0.00001    -0.02 ns     0.04
  d   20.9495   4.6061   -0.0242   0.0826   0.03590 -0.00097    -0.71 cor   -8.83
  f    0.3767   0.0618   -0.0008  -0.0001  -0.00004 -0.00000    0.00
 sum  23.9314   6.0960   -0.0240   0.0841   0.03594 -0.00097     4.37 v+c   -4.46
 E_band         3.47081149 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2271   9.0000             0.0026           -0.00004
 E_band         4.89050907 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982005847243141     
 <SCF>:   QEL    21.905307936773454     
 <SCF>:   QEL    22.998832171124249     
 <SCF>:   QEL    24.079116714258760     
 <SCF>:   QEL    13.000615041650892     
 <SCF>:   QEL    21.923114598032726     
 <SCF>:   QEL    23.015347460197827     
 <SCF>:   QEL    24.095952413513050     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98201  -0.01799  -0.00000    1  -0.00304   0.00213
       2   721  22  21.90531  -0.09469   0.00000    1  -0.00304   0.00213
       3   721  23  22.99883  -0.00117   0.00000    1  -0.00304   0.00213
       4   721  24  24.07912   0.07912   0.00000    1  -0.00304   0.00213
       5   721  13  13.00062   0.00062   0.00000    2   0.00304  -0.00213
       6   721  22  21.92311  -0.07689  -0.00000    2   0.00304  -0.00213
       7   721  23  23.01535   0.01535   0.00000    2   0.00304  -0.00213
       8   721  24  24.09595   0.09595   0.00000    2   0.00304  -0.00213

     total energy       -3090.29884876

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  1.8945D-04     B =  2.7555D-04
     rms-error for type  2:  V =  8.0210D-04     B =  1.0672D-03
     rms-error for type  3:  V =  2.6104D-04     B =  1.6618D-03
     rms-error for type  4:  V =  5.7901D-04     B =  5.0433D-04
     rms-error for type  5:  V =  1.0650D-04     B =  2.4953D-04
     rms-error for type  6:  V =  3.8781D-04     B =  9.2798D-04
     rms-error for type  7:  V =  1.5684D-04     B =  2.1118D-03
     rms-error for type  8:  V =  2.3997D-04     B =  7.4995D-04
     iter.  34     average:  V =  8.0210D-04     B =  2.1118D-03

     execution time for last iteration        11.196 sec


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


 *******************************************************************************
  34 ERR 0.802E-03 0.211E-02 EF  0.69802 -0.00001 D  33.227 M   0.0026  -0.0000
     ETOT      -3090.29884876    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392966     2     2    core     -
          Al     1  13   2  s  1/2      -6.754751     2     4    core     -
          Al     1  13   2  p  1/2      -3.997898
          Al     1  13   2  p  3/2      -3.965567     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630942     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142413     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698167
          Ti     2  22   2  p  3/2     -31.275172     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378167     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693790
          Ti     2  22   3  p  3/2      -1.645642     6    18    core     -

          V      3  23   1  s  1/2    -392.038256     2     2    core     -
          V      3  23   2  s  1/2     -42.994175     2     4    core     -
          V      3  23   2  p  1/2     -36.118461
          V      3  23   2  p  3/2     -35.598173     6    10    core     -
          V      3  23   3  s  1/2      -3.940191     2    12    core     -
          V      3  23   3  p  1/2      -2.083708
          V      3  23   3  p  3/2      -2.022242     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207764     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053533     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741689
          Cr     4  24   2  p  3/2     -40.108101     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493071     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462609
          Cr     4  24   3  p  3/2      -2.385881     6    18    core     -

          Al     5  13   1  s  1/2    -109.402657     2     2    core     -
          Al     5  13   2  s  1/2      -6.761922     2     4    core     -
          Al     5  13   2  p  1/2      -4.005154
          Al     5  13   2  p  3/2      -3.972810     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640903     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153196     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708860
          Ti     6  22   2  p  3/2     -31.285870     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386287     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701230
          Ti     6  22   3  p  3/2      -1.653014     6    18    core     -

          V      7  23   1  s  1/2    -392.047988     2     2    core     -
          V      7  23   2  s  1/2     -43.004103     2     4    core     -
          V      7  23   2  p  1/2     -36.128364
          V      7  23   2  p  3/2     -35.608077     6    10    core     -
          V      7  23   3  s  1/2      -3.948292     2    12    core     -
          V      7  23   3  p  1/2      -2.091338
          V      7  23   3  p  3/2      -2.029816     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214253     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059602     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747794
          Cr     8  24   2  p  3/2     -40.114203     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498333     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467606
          Cr     8  24   3  p  3/2      -2.390843     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39296729      -345272.462    -0.997
   1   1s1/2  1/2  -1   2    -109.39296556       345272.467     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75475188       -23341.095    -1.000
   1   2s1/2  1/2  -1   2      -6.75474953        23341.095     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96556807        -3544.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96556709        -1181.700    -0.333
   1   2p1/2 -1/2   1   5      -3.99789780        -6006.700     0.333
   1   2p3/2  1/2  -2   2      -3.96556612         1181.521     0.333
   1   2p1/2  1/2   1   3      -3.99789877         6006.878    -0.333
   1   2p3/2  3/2  -2   2      -3.96556515         3544.832     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    -355.63094417     -1761354.519    -0.992
   2   1s1/2  1/2  -1   2    -355.63094040      1761354.549     0.992
                                                      0.030    -0.000

   2   2s1/2 -1/2  -1   8     -38.14247059      -154128.688    -0.999
   2   2s1/2  1/2  -1   3     -38.14235487       154129.307     0.999
                                                      0.619    -0.000

   2   2p3/2 -3/2  -2  10     -31.27521855       -25846.120    -0.998
   2   2p3/2 -1/2  -2   3     -31.27518751        -8616.980    -0.333
   2   2p1/2 -1/2   1   5     -31.69815188       -45066.045     0.332
   2   2p3/2  1/2  -2   3     -31.27515647         8613.803     0.333
   2   2p1/2  1/2   1   3     -31.69818233        45069.117    -0.332
   2   2p3/2  3/2  -2   2     -31.27512544        25846.224     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37833906       -21232.058    -1.000
   2   3s1/2  1/2  -1   3      -3.37799509        21231.986     1.000
                                                     -0.072     0.000

   2   3p3/2 -3/2  -2  14      -1.64581302        -2968.880    -1.000
   2   3p3/2 -1/2  -2   4      -1.64569846         -995.606    -0.327
   2   3p1/2 -1/2   1   5      -1.69373343        -5185.398     0.327
   2   3p3/2  1/2  -2   3      -1.64558445          983.764     0.340
   2   3p1/2  1/2   1   3      -1.69384756         5197.252    -0.339
   2   3p3/2  3/2  -2   3      -1.64547098         2968.864     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.573
                                      (S)             0.577
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000295

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03825752     -2023732.725    -0.991
   3   1s1/2  1/2  -1   2    -392.03825427      2023732.832     0.991
                                                      0.107    -0.000

   3   2s1/2 -1/2  -1   7     -42.99452948      -180155.157    -0.998
   3   2s1/2  1/2  -1   3     -42.99381988       180159.077     0.998
                                                      3.920    -0.000

   3   2p3/2 -3/2  -2   9     -35.59845237       -30275.546    -0.998
   3   2p3/2 -1/2  -2   3     -35.59826601       -10101.054    -0.332
   3   2p1/2 -1/2   1   5     -36.11836986       -53004.331     0.331
   3   2p3/2  1/2  -2   3     -35.59807978        10082.892     0.334
   3   2p1/2  1/2   1   3     -36.11855220        53021.821    -0.333
   3   2p3/2  3/2  -2   3     -35.59789368        30276.208     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.94111388       -25395.858    -1.000
   3   3s1/2  1/2  -1   3      -3.93926803        25394.605     1.000
                                                     -1.252     0.000

   3   3p3/2 -3/2  -2  14      -2.02314518        -3601.144    -1.000
   3   3p3/2 -1/2  -2   4      -2.02253112        -1231.358    -0.307
   3   3p1/2 -1/2   1   5      -2.08341846        -6293.961     0.307
   3   3p3/2  1/2  -2   4      -2.02192924         1171.857     0.359
   3   3p1/2  1/2   1   4      -2.08402216         6353.745    -0.359
   3   3p3/2  3/2  -2   3      -2.02133884         3600.855     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.760
                                      (S)             2.775
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000530

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20776759     -2312159.183    -0.990
   4   1s1/2  1/2  -1   2    -430.20776067      2312159.329     0.990
                                                      0.146    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394087      -209105.726    -0.998
   4   2s1/2  1/2  -1   3     -48.05312547       209110.258     0.998
                                                      4.533    -0.000

   4   2p3/2 -3/2  -2   9     -40.10842114       -35185.901    -0.998
   4   2p3/2 -1/2  -2   3     -40.10820771       -11738.707    -0.332
   4   2p1/2 -1/2   1   5     -40.74158480       -61873.105     0.331
   4   2p3/2  1/2  -2   3     -40.10799441        11718.845     0.334
   4   2p1/2  1/2   1   3     -40.74179340        61892.191    -0.332
   4   2p3/2  3/2  -2   3     -40.10778125        35186.665     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49403061       -29944.193    -1.000
   4   3s1/2  1/2  -1   3      -4.49211142        29942.244     1.000
                                                     -1.949     0.000

   4   3p3/2 -3/2  -2  14      -2.38681403        -4285.538    -1.000
   4   3p3/2 -1/2  -2   4      -2.38618146        -1458.831    -0.311
   4   3p1/2 -1/2   1   5      -2.46230664        -7533.247     0.311
   4   3p3/2  1/2  -2   4      -2.38555928         1400.138     0.355
   4   3p1/2  1/2   1   3      -2.46293161         7592.375    -0.354
   4   3p3/2  3/2  -2   3      -2.38494699         4285.102     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.718
                                      (S)             2.730
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000220

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40265343      -345273.945    -0.997
   5   1s1/2  1/2  -1   2    -109.40265978       345273.951     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76191941       -23346.402    -1.000
   5   2s1/2  1/2  -1   2      -6.76192513        23346.409     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97280671        -3546.102    -1.000
   5   2p3/2 -1/2  -2   3      -3.97280884        -1181.839    -0.333
   5   2p1/2 -1/2   1   5      -4.00515511        -6009.116     0.333
   5   2p3/2  1/2  -2   3      -3.97281096         1182.229     0.333
   5   2p1/2  1/2   1   3      -4.00515298         6008.726    -0.333
   5   2p3/2  3/2  -2   2      -3.97281308         3546.103     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64090524     -1761353.872    -0.992
   6   1s1/2  1/2  -1   2    -355.64090009      1761353.907     0.992
                                                      0.035    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322239      -154128.524    -0.999
   6   2s1/2  1/2  -1   2     -38.15316910       154128.795     0.999
                                                      0.271    -0.000

   6   2p3/2 -3/2  -2  10     -31.28589179       -25845.943    -0.998
   6   2p3/2 -1/2  -2   4     -31.28587696        -8616.081    -0.333
   6   2p1/2 -1/2   1   5     -31.70885320       -45066.475     0.332
   6   2p3/2  1/2  -2   3     -31.28586214         8614.563     0.333
   6   2p1/2  1/2   1   3     -31.70886778        45067.948    -0.332
   6   2p3/2  3/2  -2   2     -31.28584732        25845.988     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38636988       -21246.517    -1.000
   6   3s1/2  1/2  -1   3      -3.38620452        21246.528     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65309813        -2972.197    -1.000
   6   3p3/2 -1/2  -2   4      -1.65304193         -993.659    -0.330
   6   3p1/2 -1/2   1   5      -1.70120195        -5194.146     0.330
   6   3p3/2  1/2  -2   3      -1.65298585          987.839     0.336
   6   3p1/2  1/2   1   3      -1.70125798         5199.954    -0.336
   6   3p3/2  3/2  -2   3      -1.65292991         2972.207     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.315
                                      (S)             0.317
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000204

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04798857     -2023732.926    -0.991
   7   1s1/2  1/2  -1   2    -392.04798701      2023733.000     0.991
                                                      0.074    -0.000

   7   2s1/2 -1/2  -1   7     -43.00432018      -180156.119    -0.998
   7   2s1/2  1/2  -1   3     -43.00388542       180158.534     0.998
                                                      2.415    -0.000

   7   2p3/2 -3/2  -2   9     -35.60824775       -30275.651    -0.998
   7   2p3/2 -1/2  -2   3     -35.60813361       -10097.520    -0.332
   7   2p1/2 -1/2   1   5     -36.12830806       -53007.682     0.331
   7   2p3/2  1/2  -2   3     -35.60801952        10086.394     0.333
   7   2p1/2  1/2   1   3     -36.12841977        53018.396    -0.332
   7   2p3/2  3/2  -2   3     -35.60790547        30276.058     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.94885874       -25406.799    -1.000
   7   3s1/2  1/2  -1   3      -3.94772601        25406.009     1.000
                                                     -0.790     0.000

   7   3p3/2 -3/2  -2  14      -2.03037114        -3603.795    -1.000
   7   3p3/2 -1/2  -2   4      -2.02999690        -1219.978    -0.317
   7   3p1/2 -1/2   1   5      -2.09115741        -6310.903     0.317
   7   3p3/2  1/2  -2   3      -2.02962719         1183.453     0.349
   7   3p1/2  1/2   1   3      -2.09152823         6347.602    -0.349
   7   3p3/2  3/2  -2   3      -2.02926186         3603.618     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.690
                                      (S)             1.699
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000323

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21424755     -2312160.613    -0.990
   8   1s1/2  1/2  -1   2    -430.21425828      2312160.261     0.990
                                                     -0.352     0.000

   8   2s1/2 -1/2  -1   7     -48.05849685      -209114.830    -0.998
   8   2s1/2  1/2  -1   3     -48.06070729       209102.525     0.998
                                                    -12.305     0.000

   8   2p3/2 -3/2  -2   9     -40.11333730       -35187.483    -0.998
   8   2p3/2 -1/2  -2   3     -40.11391337       -11702.053    -0.335
   8   2p1/2 -1/2   1   5     -40.74807722       -61908.651     0.334
   8   2p3/2  1/2  -2   3     -40.11449047        11755.792     0.330
   8   2p1/2  1/2   1   3     -40.74751290        61857.022    -0.329
   8   2p3/2  3/2  -2   3     -40.11506860        35185.405     0.998
                                                      0.031     0.000

   8   3s1/2 -1/2  -1  11      -4.49574169       -29946.624    -1.000
   8   3s1/2  1/2  -1   3      -4.50092415        29951.984     1.000
                                                      5.360    -0.000

   8   3p3/2 -3/2  -2  14      -2.38832481        -4286.314    -1.000
   8   3p3/2 -1/2  -2   4      -2.38993124        -1357.286    -0.390
   8   3p1/2 -1/2   1   5      -2.46852088        -7638.859     0.389
   8   3p3/2  1/2  -2   4      -2.39160650         1515.816     0.273
   8   3p1/2  1/2   1   4      -2.46683788         7479.116    -0.273
   8   3p3/2  3/2  -2   3      -2.39336027         4287.528     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.266
                                      (S)            -7.298
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000512


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317764988
                  INT       -0.0317764988     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000258468
                  INT       -0.0000258468     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002981
                  INT       -0.0000002981     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358774985
                  INT       -0.0358774985     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001563868
                  INT       -0.0001563868     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000160109
                  INT       -0.0000160109     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139153473
                  INT       -0.0139153473     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009948485
                  INT       -0.0009948485     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000325168
                  INT        0.0000325168     RAT   1.0000000000
 IT   4  charge   DNS        0.0063974843
                  INT        0.0063974843     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011045849
                  INT       -0.0011045849     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000127470
                  INT        0.0000127470     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322315157
                  INT       -0.0322315157     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000253174
                  INT       -0.0000253174     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011987
                  INT       -0.0000011987     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443896342
                  INT       -0.0443896342     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002237911
                  INT       -0.0002237911     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000088454
                  INT        0.0000088454     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304593093
                  INT       -0.0304593093     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001384922
                  INT       -0.0001384922     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000035378
                  INT        0.0000035378     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100207048
                  INT       -0.0100207048     RAT   1.0000000000
 IT   8  spin     DNS        0.0019145996
                  INT        0.0019145996     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000479462
                  INT       -0.0000479462     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002838997
 <SCF>:     TOTDOSEF    33.2265472900  TOTDOSEFX   33.2265472900

 <CHRDNS>:  TOTNOS       9.0002838997  DQ           0.0002838997
 <CHRDNS>:  TOTDOS      33.2265472900  TOTDOSX     33.2265472900


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00028390 els.
 E_F CORRECTION     -0.00000854
 NEW FERMI ENERGY    0.69800817


  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    0.1756   1.0498    0.0003  -0.0001  -0.00000  0.00000    -0.28 s      0.01
  p    1.7311   1.5380    0.0045  -0.0003   0.00015 -0.00000     0.00 ns     0.00
  d    1.7169   0.3341    0.0036   0.0001  -0.00055 -0.00001    -0.00 cor    0.01
  f    0.3844   0.0601    0.0010   0.0001  -0.00015 -0.00000   -0.00
 sum   4.0080   2.9820    0.0094  -0.0002  -0.00055 -0.00001    -0.28 v+c   -0.27
 E_band         1.28433730 [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    0.2141   0.5617    0.0001  -0.0001  -0.00000  0.00000    -0.77 s      0.58
  p    2.7859   0.6779   -0.0029  -0.0004   0.00017 -0.00001    -0.01 ns    -0.00
  d   15.9171   2.5989   -0.1131  -0.0041   0.00707 -0.00005     0.00 cor    0.57
  f    0.4068   0.0669    0.0010   0.0001  -0.00015  0.00000   -0.00
 sum  19.3240   3.9053   -0.1148  -0.0045   0.00709 -0.00006    -0.78 v+c   -0.20
 E_band         2.19885538 [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    0.2095   0.6039    0.0002  -0.0004  -0.00000  0.00000    -2.21 s      2.77
  p    2.6325   0.7422   -0.0002  -0.0008   0.00016 -0.00000     0.00 ns    -0.01
  d   18.6736   3.5891   -0.0585  -0.0226   0.00136  0.00039     0.18 cor    2.76
  f    0.3910   0.0637    0.0010   0.0001  -0.00015  0.00000   -0.00
 sum  21.9066   4.9989   -0.0575  -0.0237   0.00138  0.00038    -2.02 v+c    0.74
 E_band         2.84807436 [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    0.2104   0.6355    0.0002  -0.0004  -0.00000  0.00000    -2.03 s      2.73
  p    2.5867   0.7805    0.0002  -0.0007   0.00017 -0.00000     0.00 ns    -0.01
  d   19.1428   4.6023    0.0635  -0.0279  -0.00680  0.00028     0.23 cor    2.72
  f    0.3761   0.0608    0.0010   0.0001  -0.00014  0.00000   -0.00
 sum  22.3159   6.0791    0.0648  -0.0288  -0.00677  0.00028    -1.81 v+c    0.91
 E_band         3.49027245 [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    0.2243   1.0450    0.0011   0.0002  -0.00000 -0.00000     0.59 s      0.01
  p    1.6940   1.5402    0.0050  -0.0001  -0.00005  0.00001     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0032  -0.0005   0.00028 -0.00001     0.00 cor    0.01
  f    0.3769   0.0614   -0.0006  -0.0002   0.00002 -0.00000    0.00
 sum   4.2296   3.0006    0.0023  -0.0006   0.00026 -0.00000     0.60 v+c    0.61
 E_band         1.27499891 [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    0.2362   0.5563    0.0014  -0.0001  -0.00000  0.00000    -0.25 s      0.32
  p    2.5112   0.7052    0.0047  -0.0006  -0.00002  0.00001     0.01 ns    -0.00
  d   13.7572   2.5937    0.0819  -0.0018  -0.00201  0.00008     0.02 cor    0.31
  f    0.4087   0.0678   -0.0006  -0.0002   0.00002 -0.00000    0.00
 sum  16.9133   3.9231    0.0874  -0.0027  -0.00201  0.00008    -0.21 v+c    0.10
 E_band         2.17644395 [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    0.2353   0.5977    0.0014  -0.0002  -0.00000  0.00000    -1.00 s      1.70
  p    2.3910   0.7663    0.0058  -0.0009  -0.00004  0.00001     0.02 ns    -0.01
  d   18.0719   3.5867    0.1171  -0.0093  -0.00441  0.00018     0.08 cor    1.69
  f    0.3922   0.0647   -0.0006  -0.0002   0.00002 -0.00000    0.00
 sum  21.0904   5.0154    0.1236  -0.0106  -0.00443  0.00019    -0.90 v+c    0.79
 E_band         2.82226300 [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    0.2392   0.6275    0.0012   0.0007  -0.00000 -0.00000     4.46 s     -7.30
  p    2.3661   0.8006    0.0035   0.0006   0.00000 -0.00000    -0.01 ns     0.03
  d   20.9523   4.6061   -0.0065   0.0695   0.02870 -0.00079    -0.59 cor   -7.27
  f    0.3767   0.0618   -0.0004  -0.0002   0.00002 -0.00000    0.00
 sum  23.9342   6.0960   -0.0022   0.0708   0.02872 -0.00080     3.86 v+c   -3.41
 E_band         3.47082675 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2265   9.0000            -0.0005            0.00003
 E_band         4.89045997 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982010018671094     
 <SCF>:   QEL    21.905307173512831     
 <SCF>:   QEL    22.998882908946030     
 <SCF>:   QEL    24.079105771583130     
 <SCF>:   QEL    13.000586998050590     
 <SCF>:   QEL    21.923075980591548     
 <SCF>:   QEL    23.015364855876381     
 <SCF>:   QEL    24.095961720904750     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98201  -0.01799   0.00000    1  -0.00303   0.00212
       2   721  22  21.90531  -0.09469   0.00000    1  -0.00303   0.00212
       3   721  23  22.99888  -0.00112  -0.00000    1  -0.00303   0.00212
       4   721  24  24.07911   0.07911  -0.00000    1  -0.00303   0.00212
       5   721  13  13.00059   0.00059  -0.00000    2   0.00303  -0.00212
       6   721  22  21.92308  -0.07692   0.00000    2   0.00303  -0.00212
       7   721  23  23.01536   0.01536   0.00000    2   0.00303  -0.00212
       8   721  24  24.09596   0.09596  -0.00000    2   0.00303  -0.00212

     total energy       -3090.29885050

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750673
 *******************************************************************************

     rms-error for type  1:  V =  5.1071D-04     B =  2.0193D-04
     rms-error for type  2:  V =  1.0930D-03     B =  8.9383D-04
     rms-error for type  3:  V =  3.7353D-04     B =  1.4659D-03
     rms-error for type  4:  V =  2.6300D-04     B =  2.3232D-04
     rms-error for type  5:  V =  4.4911D-04     B =  2.1402D-04
     rms-error for type  6:  V =  7.5850D-04     B =  6.9441D-04
     rms-error for type  7:  V =  6.2694D-04     B =  1.8410D-03
     rms-error for type  8:  V =  1.6908D-04     B =  4.4073D-04
     iter.  35     average:  V =  1.0930D-03     B =  1.8410D-03

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  35 ERR 0.109E-02 0.184E-02 EF  0.69801 -0.00001 D  33.227 M  -0.0005   0.0000
     ETOT      -3090.29885050    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392955     2     2    core     -
          Al     1  13   2  s  1/2      -6.754727     2     4    core     -
          Al     1  13   2  p  1/2      -3.997876
          Al     1  13   2  p  3/2      -3.965545     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630961     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142412     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698169
          Ti     2  22   2  p  3/2     -31.275174     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378160     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693783
          Ti     2  22   3  p  3/2      -1.645636     6    18    core     -

          V      3  23   1  s  1/2    -392.038305     2     2    core     -
          V      3  23   2  s  1/2     -42.994196     2     4    core     -
          V      3  23   2  p  1/2     -36.118486
          V      3  23   2  p  3/2     -35.598197     6    10    core     -
          V      3  23   3  s  1/2      -3.940188     2    12    core     -
          V      3  23   3  p  1/2      -2.083706
          V      3  23   3  p  3/2      -2.022239     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207852     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053576     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741738
          Cr     4  24   2  p  3/2     -40.108149     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493067     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462605
          Cr     4  24   3  p  3/2      -2.385876     6    18    core     -

          Al     5  13   1  s  1/2    -109.402653     2     2    core     -
          Al     5  13   2  s  1/2      -6.761905     2     4    core     -
          Al     5  13   2  p  1/2      -4.005139
          Al     5  13   2  p  3/2      -3.972794     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640923     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153199     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708866
          Ti     6  22   2  p  3/2     -31.285875     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386282     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701226
          Ti     6  22   3  p  3/2      -1.653010     6    18    core     -

          V      7  23   1  s  1/2    -392.048030     2     2    core     -
          V      7  23   2  s  1/2     -43.004121     2     4    core     -
          V      7  23   2  p  1/2     -36.128385
          V      7  23   2  p  3/2     -35.608097     6    10    core     -
          V      7  23   3  s  1/2      -3.948290     2    12    core     -
          V      7  23   3  p  1/2      -2.091335
          V      7  23   3  p  3/2      -2.029814     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059635     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747832
          Cr     8  24   2  p  3/2     -40.114241     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498327     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467600
          Cr     8  24   3  p  3/2      -2.390837     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39295602      -345272.458    -0.997
   1   1s1/2  1/2  -1   2    -109.39295387       345272.464     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75472860       -23341.103    -1.000
   1   2s1/2  1/2  -1   2      -6.75472578        23341.103     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96554652        -3544.833    -1.000
   1   2p3/2 -1/2  -2   4      -3.96554536        -1181.717    -0.333
   1   2p1/2 -1/2   1   5      -3.99787590        -6006.687     0.333
   1   2p3/2  1/2  -2   2      -3.96554420         1181.505     0.333
   1   2p1/2  1/2   1   3      -3.99787706         6006.899    -0.333
   1   2p3/2  3/2  -2   2      -3.96554304         3544.834     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    -355.63096281     -1761354.541    -0.992
   2   1s1/2  1/2  -1   2    -355.63095913      1761354.569     0.992
                                                      0.028    -0.000

   2   2s1/2 -1/2  -1   8     -38.14246885      -154128.726    -0.999
   2   2s1/2  1/2  -1   3     -38.14235569       154129.331     0.999
                                                      0.605    -0.000

   2   2p3/2 -3/2  -2  10     -31.27521922       -25846.129    -0.998
   2   2p3/2 -1/2  -2   3     -31.27518887        -8616.947    -0.333
   2   2p1/2 -1/2   1   5     -31.69815407       -45066.093     0.332
   2   2p3/2  1/2  -2   3     -31.27515853         8613.841     0.333
   2   2p1/2  1/2   1   3     -31.69818385        45069.096    -0.332
   2   2p3/2  3/2  -2   2     -31.27512819        25846.231     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37832797       -21232.051    -1.000
   2   3s1/2  1/2  -1   3      -3.37799184        21231.980     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.64580262        -2968.877    -1.000
   2   3p3/2 -1/2  -2   4      -1.64569071         -995.466    -0.327
   2   3p1/2 -1/2   1   5      -1.69372822        -5185.533     0.327
   2   3p3/2  1/2  -2   3      -1.64557933          983.897     0.339
   2   3p1/2  1/2   1   3      -1.69383972         5197.115    -0.339
   2   3p3/2  3/2  -2   3      -1.64546845         2968.862     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.559
                                      (S)             0.563
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000286

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03830697     -2023732.759    -0.991
   3   1s1/2  1/2  -1   2    -392.03830370      2023732.863     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.99454432      -180155.249    -0.998
   3   2s1/2  1/2  -1   3     -42.99384690       180159.101     0.998
                                                      3.852    -0.000

   3   2p3/2 -3/2  -2   9     -35.59847196       -30275.565    -0.998
   3   2p3/2 -1/2  -2   3     -35.59828880       -10100.902    -0.332
   3   2p1/2 -1/2   1   5     -36.11839606       -53004.504     0.331
   3   2p3/2  1/2  -2   3     -35.59810576        10083.052     0.334
   3   2p1/2  1/2   1   3     -36.11857528        53021.695    -0.333
   3   2p3/2  3/2  -2   3     -35.59792285        30276.216     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.94109527       -25395.880    -1.000
   3   3s1/2  1/2  -1   3      -3.93928120        25394.650     1.000
                                                     -1.230     0.000

   3   3p3/2 -3/2  -2  14      -2.02312659        -3601.148    -1.000
   3   3p3/2 -1/2  -2   4      -2.02252331        -1230.804    -0.307
   3   3p1/2 -1/2   1   5      -2.08342032        -6294.530     0.307
   3   3p3/2  1/2  -2   4      -2.02193178         1172.328     0.359
   3   3p1/2  1/2   1   4      -2.08401364         6353.284    -0.358
   3   3p3/2  3/2  -2   3      -2.02135135         3600.864     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.712
                                      (S)             2.727
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20785575     -2312159.249    -0.990
   4   1s1/2  1/2  -1   2    -430.20784902      2312159.388     0.990
                                                      0.139    -0.000

   4   2s1/2 -1/2  -1   7     -48.05396322      -209105.942    -0.998
   4   2s1/2  1/2  -1   3     -48.05318831       209110.249     0.998
                                                      4.307    -0.000

   4   2p3/2 -3/2  -2   9     -40.10845341       -35185.943    -0.998
   4   2p3/2 -1/2  -2   3     -40.10825057       -11738.221    -0.332
   4   2p1/2 -1/2   1   5     -40.74163856       -61873.620     0.331
   4   2p3/2  1/2  -2   3     -40.10804785        11719.343     0.333
   4   2p1/2  1/2   1   3     -40.74183682        61891.759    -0.332
   4   2p3/2  3/2  -2   3     -40.10784526        35186.669     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49397893       -29944.219    -1.000
   4   3s1/2  1/2  -1   3      -4.49215572        29942.361     1.000
                                                     -1.858     0.000

   4   3p3/2 -3/2  -2  14      -2.38676304        -4285.540    -1.000
   4   3p3/2 -1/2  -2   4      -2.38616265        -1457.262    -0.312
   4   3p1/2 -1/2   1   5      -2.46231731        -7534.853     0.312
   4   3p3/2  1/2  -2   3      -2.38557163         1401.511     0.354
   4   3p1/2  1/2   1   3      -2.46291099         7591.019    -0.353
   4   3p3/2  3/2  -2   3      -2.38498954         4285.125     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.577
                                      (S)             2.588
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000209

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40265036      -345273.942    -0.997
   5   1s1/2  1/2  -1   2    -109.40265625       345273.948     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76190239       -23346.413    -1.000
   5   2s1/2  1/2  -1   2      -6.76190762        23346.421     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97279154        -3546.105    -1.000
   5   2p3/2 -1/2  -2   3      -3.97279347        -1181.858    -0.333
   5   2p1/2 -1/2   1   5      -4.00513958        -6009.103     0.333
   5   2p3/2  1/2  -2   3      -3.97279540         1182.212     0.333
   5   2p1/2  1/2   1   3      -4.00513764         6008.748    -0.333
   5   2p3/2  3/2  -2   2      -3.97279733         3546.106     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64092523     -1761353.890    -0.992
   6   1s1/2  1/2  -1   2    -355.64092010      1761353.924     0.992
                                                      0.034    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322460      -154128.557    -0.999
   6   2s1/2  1/2  -1   2     -38.15317297       154128.818     0.999
                                                      0.262    -0.000

   6   2p3/2 -3/2  -2  10     -31.28589612       -25845.951    -0.998
   6   2p3/2 -1/2  -2   4     -31.28588174        -8616.061    -0.333
   6   2p1/2 -1/2   1   5     -31.70885855       -45066.509     0.332
   6   2p3/2  1/2  -2   3     -31.28586737         8614.588     0.333
   6   2p1/2  1/2   1   3     -31.70887269        45067.938    -0.332
   6   2p3/2  3/2  -2   2     -31.28585299        25845.995     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38636254       -21246.517    -1.000
   6   3s1/2  1/2  -1   3      -3.38620236        21246.529     1.000
                                                      0.012    -0.000

   6   3p3/2 -3/2  -2  14      -1.65309121        -2972.196    -1.000
   6   3p3/2 -1/2  -2   4      -1.65303675         -993.568    -0.330
   6   3p1/2 -1/2   1   5      -1.70119848        -5194.236     0.330
   6   3p3/2  1/2  -2   3      -1.65298241          987.928     0.336
   6   3p1/2  1/2   1   3      -1.70125278         5199.864    -0.336
   6   3p3/2  3/2  -2   3      -1.65292819         2972.206     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.305
                                      (S)             0.308
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000198

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04803073     -2023732.954    -0.991
   7   1s1/2  1/2  -1   2    -392.04802908      2023733.025     0.991
                                                      0.071    -0.000

   7   2s1/2 -1/2  -1   7     -43.00433031      -180156.212    -0.998
   7   2s1/2  1/2  -1   3     -43.00391114       180158.539     0.998
                                                      2.327    -0.000

   7   2p3/2 -3/2  -2   9     -35.60826252       -30275.670    -0.998
   7   2p3/2 -1/2  -2   3     -35.60815246       -10097.325    -0.332
   7   2p1/2 -1/2   1   5     -36.12833115       -53007.893     0.331
   7   2p3/2  1/2  -2   3     -35.60804244        10086.596     0.333
   7   2p1/2  1/2   1   3     -36.12843887        53018.225    -0.332
   7   2p3/2  3/2  -2   3     -35.60793246        30276.062     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.94883584       -25406.816    -1.000
   7   3s1/2  1/2  -1   3      -3.94774361        25406.056     1.000
                                                     -0.760     0.000

   7   3p3/2 -3/2  -2  14      -2.03034837        -3603.798    -1.000
   7   3p3/2 -1/2  -2   4      -2.02998763        -1219.295    -0.318
   7   3p1/2 -1/2   1   5      -2.09116084        -6311.602     0.317
   7   3p3/2  1/2  -2   3      -2.02963111         1184.073     0.349
   7   3p1/2  1/2   1   3      -2.09151842         6346.991    -0.348
   7   3p3/2  3/2  -2   3      -2.02927866         3603.628     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.630
                                      (S)             1.639
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000312

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21432093     -2312160.671    -0.990
   8   1s1/2  1/2  -1   2    -430.21433177      2312160.314     0.990
                                                     -0.357     0.000

   8   2s1/2 -1/2  -1   7     -48.05851680      -209114.993    -0.998
   8   2s1/2  1/2  -1   3     -48.06075368       209102.540     0.998
                                                    -12.452     0.000

   8   2p3/2 -3/2  -2   9     -40.11336496       -35187.516    -0.998
   8   2p3/2 -1/2  -2   3     -40.11394792       -11701.741    -0.335
   8   2p1/2 -1/2   1   5     -40.74811906       -61908.993     0.334
   8   2p3/2  1/2  -2   3     -40.11453193        11756.123     0.330
   8   2p1/2  1/2   1   3     -40.74754797        61856.746    -0.329
   8   2p3/2  3/2  -2   3     -40.11511699        35185.412     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49570451       -29946.653    -1.000
   8   3s1/2  1/2  -1   3      -4.50094994        29952.069     1.000
                                                      5.417    -0.000

   8   3p3/2 -3/2  -2  14      -2.38828812        -4286.318    -1.000
   8   3p3/2 -1/2  -2   4      -2.38991328        -1356.504    -0.390
   8   3p1/2 -1/2   1   5      -2.46852713        -7639.668     0.390
   8   3p3/2  1/2  -2   4      -2.39160891         1516.975     0.272
   8   3p1/2  1/2   1   4      -2.46682369         7477.971    -0.272
   8   3p3/2  3/2  -2   3      -2.39338502         4287.545     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.360
                                      (S)            -7.393
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000519


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317751541
                  INT       -0.0317751541     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000273529
                  INT       -0.0000273529     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002433
                  INT       -0.0000002433     RAT   0.9999999997
 IT   2  charge   DNS       -0.0358862429
                  INT       -0.0358862429     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001530751
                  INT       -0.0001530751     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170310
                  INT       -0.0000170310     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139200491
                  INT       -0.0139200491     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009922489
                  INT       -0.0009922489     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000314849
                  INT        0.0000314849     RAT   1.0000000000
 IT   4  charge   DNS        0.0064002426
                  INT        0.0064002426     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010990893
                  INT       -0.0010990893     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000125893
                  INT        0.0000125893     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307943
                  INT       -0.0322307943     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000261442
                  INT       -0.0000261442     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011760
                  INT       -0.0000011760     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443917040
                  INT       -0.0443917040     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002267926
                  INT       -0.0002267926     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000081663
                  INT        0.0000081663     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304593692
                  INT       -0.0304593692     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001428607
                  INT       -0.0001428607     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000026524
                  INT        0.0000026524     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100189885
                  INT       -0.0100189885     RAT   1.0000000000
 IT   8  spin     DNS        0.0019112083
                  INT        0.0019112083     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000486292
                  INT       -0.0000486292     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998722999
 <SCF>:     TOTDOSEF    33.2304561407  TOTDOSEFX   33.2304561407

 <CHRDNS>:  TOTNOS       8.9998722999  DQ          -0.0001277001
 <CHRDNS>:  TOTDOS      33.2304561407  TOTDOSX     33.2304561407


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00012770 els.
 E_F CORRECTION      0.00000384
 NEW FERMI ENERGY    0.69801202


  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    0.1756   1.0498    0.0003  -0.0001  -0.00000  0.00000    -0.30 s      0.01
  p    1.7314   1.5380    0.0041  -0.0003   0.00016 -0.00000     0.00 ns     0.00
  d    1.7169   0.3341    0.0035   0.0001  -0.00057 -0.00001    -0.00 cor    0.01
  f    0.3844   0.0601    0.0010   0.0001  -0.00016 -0.00000   -0.00
 sum   4.0084   2.9820    0.0090  -0.0002  -0.00057 -0.00001    -0.31 v+c   -0.30
 E_band         1.28434869 [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    0.2141   0.5617    0.0001  -0.0002  -0.00000  0.00000    -0.79 s      0.56
  p    2.7865   0.6779   -0.0036  -0.0004   0.00017 -0.00001    -0.01 ns    -0.00
  d   15.9183   2.5989   -0.1147  -0.0040   0.00709 -0.00006    -0.00 cor    0.56
  f    0.4069   0.0669    0.0010   0.0001  -0.00015  0.00000   -0.00
 sum  19.3257   3.9053   -0.1172  -0.0044   0.00711 -0.00006    -0.79 v+c   -0.24
 E_band         2.19887280 [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    0.2095   0.6039    0.0002  -0.0004  -0.00000  0.00000    -2.21 s      2.73
  p    2.6330   0.7422   -0.0009  -0.0008   0.00017 -0.00000     0.00 ns    -0.01
  d   18.6763   3.5891   -0.0611  -0.0224   0.00156  0.00038     0.18 cor    2.71
  f    0.3911   0.0637    0.0009   0.0001  -0.00015  0.00000   -0.00
 sum  21.9099   4.9989   -0.0609  -0.0235   0.00158  0.00037    -2.02 v+c    0.69
 E_band         2.84809295 [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    0.2104   0.6355    0.0002  -0.0004  -0.00000  0.00000    -1.98 s      2.59
  p    2.5872   0.7805   -0.0006  -0.0007   0.00018 -0.00000     0.00 ns    -0.01
  d   19.1460   4.6023    0.0578  -0.0269  -0.00626  0.00027     0.22 cor    2.58
  f    0.3761   0.0608    0.0009   0.0001  -0.00015  0.00000   -0.00
 sum  22.3197   6.0791    0.0584  -0.0278  -0.00623  0.00027    -1.76 v+c    0.81
 E_band         3.49028165 [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    0.2243   1.0450    0.0011   0.0002  -0.00000 -0.00000     0.56 s      0.01
  p    1.6943   1.5403    0.0047  -0.0001  -0.00005  0.00001     0.00 ns    -0.00
  d    1.9344   0.3539   -0.0033  -0.0005   0.00025 -0.00001     0.00 cor    0.01
  f    0.3770   0.0614   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum   4.2300   3.0006    0.0018  -0.0006   0.00023 -0.00000     0.57 v+c    0.58
 E_band         1.27501374 [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    0.2362   0.5563    0.0013  -0.0001  -0.00000  0.00000    -0.27 s      0.31
  p    2.5117   0.7052    0.0041  -0.0006  -0.00001  0.00001     0.01 ns    -0.00
  d   13.7582   2.5937    0.0796  -0.0018  -0.00196  0.00007     0.02 cor    0.31
  f    0.4087   0.0678   -0.0006  -0.0002   0.00001 -0.00000    0.00
 sum  16.9149   3.9231    0.0844  -0.0027  -0.00196  0.00007    -0.23 v+c    0.07
 E_band         2.17647448 [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    0.2353   0.5977    0.0013  -0.0002  -0.00000  0.00000    -0.99 s      1.64
  p    2.3915   0.7663    0.0051  -0.0008  -0.00003  0.00001     0.02 ns    -0.01
  d   18.0735   3.5867    0.1150  -0.0090  -0.00425  0.00017     0.08 cor    1.63
  f    0.3923   0.0647   -0.0007  -0.0002   0.00001 -0.00000    0.00
 sum  21.0926   5.0154    0.1208  -0.0103  -0.00427  0.00018    -0.90 v+c    0.73
 E_band         2.82228490 [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    0.2392   0.6275    0.0011   0.0008  -0.00000 -0.00000     4.48 s     -7.39
  p    2.3665   0.8006    0.0029   0.0007   0.00001 -0.00000    -0.01 ns     0.03
  d   20.9541   4.6061   -0.0088   0.0702   0.02904 -0.00080    -0.60 cor   -7.36
  f    0.3767   0.0618   -0.0005  -0.0002   0.00002 -0.00000    0.00
 sum  23.9366   6.0959   -0.0053   0.0714   0.02906 -0.00081     3.88 v+c   -3.48
 E_band         3.47081682 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2305   9.0000             0.0001            0.00001
 E_band         4.89048927 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982013099361962     
 <SCF>:   QEL    21.905318553600758     
 <SCF>:   QEL    22.998885062512837     
 <SCF>:   QEL    24.079083027499106     
 <SCF>:   QEL    13.000603204417226     
 <SCF>:   QEL    21.923107714822002     
 <SCF>:   QEL    23.015370472780532     
 <SCF>:   QEL    24.095911690275742     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98201  -0.01799  -0.00000    1  -0.00304   0.00213
       2   721  22  21.90532  -0.09468  -0.00000    1  -0.00304   0.00213
       3   721  23  22.99889  -0.00111  -0.00000    1  -0.00304   0.00213
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00304   0.00213
       5   721  13  13.00060   0.00060  -0.00000    2   0.00304  -0.00213
       6   721  22  21.92311  -0.07689   0.00000    2   0.00304  -0.00213
       7   721  23  23.01537   0.01537  -0.00000    2   0.00304  -0.00213
       8   721  24  24.09591   0.09591   0.00000    2   0.00304  -0.00213

     total energy       -3090.29885024

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750674
 *******************************************************************************

     rms-error for type  1:  V =  5.9719D-04     B =  1.8993D-04
     rms-error for type  2:  V =  9.3609D-04     B =  8.4871D-04
     rms-error for type  3:  V =  3.6944D-04     B =  1.4027D-03
     rms-error for type  4:  V =  1.8660D-04     B =  1.9292D-04
     rms-error for type  5:  V =  5.7977D-04     B =  2.0248D-04
     rms-error for type  6:  V =  4.2570D-04     B =  6.5164D-04
     rms-error for type  7:  V =  6.1452D-04     B =  1.7646D-03
     rms-error for type  8:  V =  5.5226D-04     B =  4.9640D-04
     iter.  36     average:  V =  9.3609D-04     B =  1.7646D-03

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  36 ERR 0.936E-03 0.176E-02 EF  0.69801  0.00000 D  33.230 M   0.0001   0.0000
     ETOT      -3090.29885024    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392974     2     2    core     -
          Al     1  13   2  s  1/2      -6.754755     2     4    core     -
          Al     1  13   2  p  1/2      -3.997901
          Al     1  13   2  p  3/2      -3.965569     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631022     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142422     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698184
          Ti     2  22   2  p  3/2     -31.275188     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378157     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693781
          Ti     2  22   3  p  3/2      -1.645633     6    18    core     -

          V      3  23   1  s  1/2    -392.038418     2     2    core     -
          V      3  23   2  s  1/2     -42.994240     2     4    core     -
          V      3  23   2  p  1/2     -36.118538
          V      3  23   2  p  3/2     -35.598249     6    10    core     -
          V      3  23   3  s  1/2      -3.940191     2    12    core     -
          V      3  23   3  p  1/2      -2.083709
          V      3  23   3  p  3/2      -2.022242     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208026     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053631     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741808
          Cr     4  24   2  p  3/2     -40.108218     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493071     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462609
          Cr     4  24   3  p  3/2      -2.385880     6    18    core     -

          Al     5  13   1  s  1/2    -109.402682     2     2    core     -
          Al     5  13   2  s  1/2      -6.761941     2     4    core     -
          Al     5  13   2  p  1/2      -4.005172
          Al     5  13   2  p  3/2      -3.972828     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640972     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153205     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708876
          Ti     6  22   2  p  3/2     -31.285885     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386281     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701225
          Ti     6  22   3  p  3/2      -1.653009     6    18    core     -

          V      7  23   1  s  1/2    -392.048120     2     2    core     -
          V      7  23   2  s  1/2     -43.004153     2     4    core     -
          V      7  23   2  p  1/2     -36.128424
          V      7  23   2  p  3/2     -35.608136     6    10    core     -
          V      7  23   3  s  1/2      -3.948292     2    12    core     -
          V      7  23   3  p  1/2      -2.091338
          V      7  23   3  p  3/2      -2.029816     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214474     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059674     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747884
          Cr     8  24   2  p  3/2     -40.114292     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498329     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467603
          Cr     8  24   3  p  3/2      -2.390839     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39297564      -345272.487    -0.997
   1   1s1/2  1/2  -1   2    -109.39297299       345272.494     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75475632       -23341.089    -1.000
   1   2s1/2  1/2  -1   2      -6.75475291        23341.089     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96557156        -3544.830    -1.000
   1   2p3/2 -1/2  -2   3      -3.96557016        -1181.739    -0.333
   1   2p1/2 -1/2   1   5      -3.99790043        -6006.660     0.333
   1   2p3/2  1/2  -2   2      -3.96556876         1181.482     0.333
   1   2p1/2  1/2   1   3      -3.99790183         6006.916    -0.333
   1   2p3/2  3/2  -2   2      -3.96556736         3544.831     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63102374     -1761354.624    -0.992
   2   1s1/2  1/2  -1   2    -355.63102005      1761354.653     0.992
                                                      0.028    -0.000

   2   2s1/2 -1/2  -1   8     -38.14247982      -154128.806    -0.999
   2   2s1/2  1/2  -1   3     -38.14236355       154129.428     0.999
                                                      0.622    -0.000

   2   2p3/2 -3/2  -2  10     -31.27523503       -25846.148    -0.998
   2   2p3/2 -1/2  -2   3     -31.27520386        -8616.996    -0.333
   2   2p1/2 -1/2   1   5     -31.69816864       -45066.089     0.332
   2   2p3/2  1/2  -2   3     -31.27517271         8613.806     0.333
   2   2p1/2  1/2   1   3     -31.69819922        45069.172    -0.332
   2   2p3/2  3/2  -2   2     -31.27514155        25846.253     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37832935       -21232.019    -1.000
   2   3s1/2  1/2  -1   3      -3.37798400        21231.947     1.000
                                                     -0.073     0.000

   2   3p3/2 -3/2  -2  14      -1.64580510        -2968.871    -1.000
   2   3p3/2 -1/2  -2   4      -1.64569012         -995.625    -0.327
   2   3p1/2 -1/2   1   5      -1.69372453        -5185.361     0.327
   2   3p3/2  1/2  -2   3      -1.64557569          983.740     0.340
   2   3p1/2  1/2   1   3      -1.69383908         5197.259    -0.339
   2   3p3/2  3/2  -2   3      -1.64546179         2968.855     1.000
                                                     -0.003     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000294

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03842007     -2023732.867    -0.991
   3   1s1/2  1/2  -1   2    -392.03841671      2023732.972     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.99459158      -180155.373    -0.998
   3   2s1/2  1/2  -1   3     -42.99388819       180159.258     0.998
                                                      3.885    -0.000

   3   2p3/2 -3/2  -2   9     -35.59852613       -30275.593    -0.998
   3   2p3/2 -1/2  -2   3     -35.59834139       -10100.990    -0.332
   3   2p1/2 -1/2   1   5     -36.11844770       -53004.485     0.331
   3   2p3/2  1/2  -2   3     -35.59815677        10082.986     0.334
   3   2p1/2  1/2   1   3     -36.11862846        53021.823    -0.333
   3   2p3/2  3/2  -2   3     -35.59797229        30276.250     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.94110635       -25395.907    -1.000
   3   3s1/2  1/2  -1   3      -3.93927663        25394.667     1.000
                                                     -1.239     0.000

   3   3p3/2 -3/2  -2  14      -2.02313735        -3601.154    -1.000
   3   3p3/2 -1/2  -2   4      -2.02252875        -1231.080    -0.307
   3   3p1/2 -1/2   1   5      -2.08342112        -6294.263     0.307
   3   3p3/2  1/2  -2   4      -2.02193211         1172.098     0.359
   3   3p1/2  1/2   1   4      -2.08401956         6353.526    -0.359
   3   3p3/2  3/2  -2   3      -2.02134674         3600.867     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.736
                                      (S)             2.751
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000525

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20802973     -2312159.427    -0.990
   4   1s1/2  1/2  -1   2    -430.20802281      2312159.562     0.990
                                                      0.135    -0.000

   4   2s1/2 -1/2  -1   7     -48.05400480      -209106.265    -0.998
   4   2s1/2  1/2  -1   3     -48.05325766       209110.414     0.998
                                                      4.148    -0.000

   4   2p3/2 -3/2  -2   9     -40.10851166       -35186.012    -0.998
   4   2p3/2 -1/2  -2   3     -40.10831603       -11737.903    -0.332
   4   2p1/2 -1/2   1   5     -40.74171225       -61874.040     0.331
   4   2p3/2  1/2  -2   3     -40.10812052        11719.696     0.333
   4   2p1/2  1/2   1   3     -40.74190347        61891.536    -0.332
   4   2p3/2  3/2  -2   3     -40.10792512        35186.712     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49395050       -29944.167    -1.000
   4   3s1/2  1/2  -1   3      -4.49219082        29942.397     1.000
                                                     -1.770     0.000

   4   3p3/2 -3/2  -2  14      -2.38673648        -4285.530    -1.000
   4   3p3/2 -1/2  -2   4      -2.38615708        -1456.237    -0.313
   4   3p1/2 -1/2   1   5      -2.46233092        -7535.887     0.313
   4   3p3/2  1/2  -2   3      -2.38558640         1402.408     0.353
   4   3p1/2  1/2   1   3      -2.46290413         7590.112    -0.353
   4   3p3/2  3/2  -2   3      -2.38502406         4285.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.503
                                      (S)             2.514
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000204

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40267935      -345273.971    -0.997
   5   1s1/2  1/2  -1   2    -109.40268471       345273.978     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.76193905       -23346.402    -1.000
   5   2s1/2  1/2  -1   2      -6.76194368        23346.409     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97282548        -3546.103    -1.000
   5   2p3/2 -1/2  -2   3      -3.97282717        -1181.880    -0.333
   5   2p1/2 -1/2   1   5      -4.00517301        -6009.077     0.333
   5   2p3/2  1/2  -2   3      -3.97282885         1182.189     0.333
   5   2p1/2  1/2   1   3      -4.00517132         6008.767    -0.333
   5   2p3/2  3/2  -2   2      -3.97283053         3546.104     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:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64097418     -1761353.964    -0.992
   6   1s1/2  1/2  -1   2    -355.64096908      1761353.997     0.992
                                                      0.034    -0.000

   6   2s1/2 -1/2  -1   8     -38.15323288      -154128.617    -0.999
   6   2s1/2  1/2  -1   2     -38.15317679       154128.903     0.999
                                                      0.286    -0.000

   6   2p3/2 -3/2  -2  10     -31.28590809       -25845.966    -0.998
   6   2p3/2 -1/2  -2   3     -31.28589255        -8616.126    -0.333
   6   2p1/2 -1/2   1   5     -31.70886851       -45066.481     0.332
   6   2p3/2  1/2  -2   3     -31.28587700         8614.534     0.333
   6   2p1/2  1/2   1   3     -31.70888380        45068.025    -0.332
   6   2p3/2  3/2  -2   2     -31.28586146        25846.014     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38636748       -21246.487    -1.000
   6   3s1/2  1/2  -1   3      -3.38619412        21246.496     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65309693        -2972.191    -1.000
   6   3p3/2 -1/2  -2   4      -1.65303810         -993.794    -0.330
   6   3p1/2 -1/2   1   5      -1.70119544        -5193.998     0.330
   6   3p3/2  1/2  -2   3      -1.65297942          987.702     0.336
   6   3p1/2  1/2   1   3      -1.70125409         5200.078    -0.336
   6   3p3/2  3/2  -2   3      -1.65292087         2972.200     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.327
                                      (S)             0.329
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000207

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04812079     -2023733.049    -0.991
   7   1s1/2  1/2  -1   2    -392.04811906      2023733.121     0.991
                                                      0.072    -0.000

   7   2s1/2 -1/2  -1   7     -43.00436713      -180156.302    -0.998
   7   2s1/2  1/2  -1   3     -43.00393889       180158.679     0.998
                                                      2.377    -0.000

   7   2p3/2 -3/2  -2   9     -35.60830455       -30275.691    -0.998
   7   2p3/2 -1/2  -2   3     -35.60819210       -10097.450    -0.332
   7   2p1/2 -1/2   1   5     -36.12836894       -53007.826     0.331
   7   2p3/2  1/2  -2   3     -35.60807969        10086.488     0.333
   7   2p1/2  1/2   1   3     -36.12847899        53018.382    -0.332
   7   2p3/2  3/2  -2   3     -35.60796734        30276.093     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.94885016       -25406.829    -1.000
   7   3s1/2  1/2  -1   3      -3.94773434        25406.054     1.000
                                                     -0.775     0.000

   7   3p3/2 -3/2  -2  14      -2.03036246        -3603.801    -1.000
   7   3p3/2 -1/2  -2   4      -2.02999384        -1219.696    -0.317
   7   3p1/2 -1/2   1   5      -2.09115973        -6311.204     0.317
   7   3p3/2  1/2  -2   3      -2.02962962         1183.712     0.349
   7   3p1/2  1/2   1   3      -2.09152504         6347.357    -0.349
   7   3p3/2  3/2  -2   3      -2.02926964         3603.628     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.666
                                      (S)             1.674
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000318

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21446884     -2312160.838    -0.990
   8   1s1/2  1/2  -1   2    -430.21447947      2312160.478     0.990
                                                     -0.360     0.000

   8   2s1/2 -1/2  -1   7     -48.05854410      -209115.275    -0.998
   8   2s1/2  1/2  -1   3     -48.06080326       209102.695     0.998
                                                    -12.581     0.000

   8   2p3/2 -3/2  -2   9     -40.11340710       -35187.577    -0.998
   8   2p3/2 -1/2  -2   3     -40.11399581       -11701.491    -0.335
   8   2p1/2 -1/2   1   5     -40.74817371       -61909.337     0.334
   8   2p3/2  1/2  -2   3     -40.11458559        11756.411     0.330
   8   2p1/2  1/2   1   3     -40.74759700        61856.574    -0.329
   8   2p3/2  3/2  -2   3     -40.11517645        35185.452     0.998
                                                      0.032     0.000

   8   3s1/2 -1/2  -1  11      -4.49568056       -29946.573    -1.000
   8   3s1/2  1/2  -1   3      -4.50097684        29952.064     1.000
                                                      5.490    -0.000

   8   3p3/2 -3/2  -2  14      -2.38826645        -4286.302    -1.000
   8   3p3/2 -1/2  -2   4      -2.38990648        -1355.879    -0.391
   8   3p1/2 -1/2   1   5      -2.46853934        -7640.287     0.391
   8   3p3/2  1/2  -2   4      -2.39161828         1517.894     0.272
   8   3p1/2  1/2   1   4      -2.46681962         7477.030    -0.271
   8   3p3/2  3/2  -2   3      -2.39341217         4287.546     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.418
                                      (S)            -7.451
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000523


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755968
                  INT       -0.0317755968     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000279454
                  INT       -0.0000279454     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002495
                  INT       -0.0000002495     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358826849
                  INT       -0.0358826849     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001585665
                  INT       -0.0001585665     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000172100
                  INT       -0.0000172100     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139186460
                  INT       -0.0139186460     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010000016
                  INT       -0.0010000016     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000314538
                  INT        0.0000314538     RAT   1.0000000000
 IT   4  charge   DNS        0.0063994204
                  INT        0.0063994204     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010919140
                  INT       -0.0010919140     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000125913
                  INT        0.0000125913     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322310954
                  INT       -0.0322310954     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000267275
                  INT       -0.0000267275     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011989
                  INT       -0.0000011989     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443901606
                  INT       -0.0443901606     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002315973
                  INT       -0.0002315973     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079877
                  INT        0.0000079877     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304591925
                  INT       -0.0304591925     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001539957
                  INT       -0.0001539957     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000028057
                  INT        0.0000028057     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100196415
                  INT       -0.0100196415     RAT   1.0000000000
 IT   8  spin     DNS        0.0019168827
                  INT        0.0019168827     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000489734
                  INT       -0.0000489734     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000239664
 <SCF>:     TOTDOSEF    33.2288664063  TOTDOSEFX   33.2288664063

 <CHRDNS>:  TOTNOS       9.0000239664  DQ           0.0000239664
 <CHRDNS>:  TOTDOS      33.2288664063  TOTDOSX     33.2288664063


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002397 els.
 E_F CORRECTION     -0.00000072
 NEW FERMI ENERGY    0.69801130


  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    0.1756   1.0498    0.0003  -0.0001  -0.00000  0.00000    -0.31 s      0.01
  p    1.7313   1.5380    0.0042  -0.0004   0.00016 -0.00000     0.00 ns     0.00
  d    1.7169   0.3341    0.0035   0.0001  -0.00058 -0.00001    -0.00 cor    0.01
  f    0.3844   0.0601    0.0009   0.0001  -0.00016 -0.00000   -0.00
 sum   4.0082   2.9820    0.0089  -0.0002  -0.00058 -0.00001    -0.31 v+c   -0.30
 E_band         1.28434597 [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    0.2141   0.5617    0.0001  -0.0002  -0.00000  0.00000    -0.81 s      0.58
  p    2.7863   0.6779   -0.0037  -0.0004   0.00017 -0.00001    -0.01 ns    -0.00
  d   15.9176   2.5989   -0.1148  -0.0041   0.00713 -0.00006     0.00 cor    0.57
  f    0.4069   0.0669    0.0010   0.0001  -0.00015  0.00000   -0.00
 sum  19.3248   3.9053   -0.1175  -0.0045   0.00715 -0.00006    -0.81 v+c   -0.24
 E_band         2.19886895 [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    0.2095   0.6039    0.0002  -0.0004  -0.00000  0.00000    -2.23 s      2.75
  p    2.6328   0.7422   -0.0011  -0.0008   0.00017 -0.00000     0.00 ns    -0.01
  d   18.6753   3.5891   -0.0605  -0.0226   0.00159  0.00038     0.18 cor    2.74
  f    0.3911   0.0637    0.0009   0.0001  -0.00015  0.00000   -0.00
 sum  21.9087   4.9989   -0.0604  -0.0237   0.00161  0.00038    -2.05 v+c    0.69
 E_band         2.84808593 [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    0.2104   0.6355    0.0002  -0.0003  -0.00000  0.00000    -1.95 s      2.51
  p    2.5870   0.7805   -0.0007  -0.0007   0.00018 -0.00000     0.00 ns    -0.01
  d   19.1450   4.6023    0.0559  -0.0262  -0.00590  0.00026     0.21 cor    2.50
  f    0.3761   0.0608    0.0009   0.0001  -0.00015  0.00000   -0.00
 sum  22.3185   6.0791    0.0563  -0.0271  -0.00587  0.00026    -1.74 v+c    0.76
 E_band         3.49027955 [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    0.2243   1.0450    0.0011   0.0002  -0.00000 -0.00000     0.55 s      0.01
  p    1.6942   1.5402    0.0047  -0.0001  -0.00004  0.00001     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0034  -0.0005   0.00024 -0.00001     0.00 cor    0.01
  f    0.3770   0.0614   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum   4.2298   3.0006    0.0017  -0.0007   0.00021 -0.00000     0.56 v+c    0.57
 E_band         1.27501182 [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    0.2362   0.5563    0.0013  -0.0001  -0.00000  0.00000    -0.29 s      0.33
  p    2.5115   0.7052    0.0039  -0.0006  -0.00001  0.00001     0.01 ns    -0.00
  d   13.7577   2.5937    0.0789  -0.0019  -0.00190  0.00007     0.02 cor    0.33
  f    0.4087   0.0678   -0.0006  -0.0002   0.00001 -0.00000    0.00
 sum  16.9142   3.9231    0.0835  -0.0028  -0.00190  0.00007    -0.26 v+c    0.07
 E_band         2.17646888 [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    0.2353   0.5977    0.0014  -0.0002  -0.00000  0.00000    -1.02 s      1.67
  p    2.3913   0.7663    0.0050  -0.0008  -0.00003  0.00001     0.02 ns    -0.01
  d   18.0729   3.5867    0.1146  -0.0093  -0.00422  0.00017     0.08 cor    1.67
  f    0.3923   0.0647   -0.0007  -0.0002   0.00001 -0.00000    0.00
 sum  21.0917   5.0154    0.1202  -0.0106  -0.00423  0.00018    -0.92 v+c    0.74
 E_band         2.82227485 [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    0.2392   0.6275    0.0011   0.0008  -0.00000 -0.00000     4.50 s     -7.45
  p    2.3663   0.8006    0.0028   0.0007   0.00001 -0.00000    -0.01 ns     0.03
  d   20.9531   4.6061   -0.0093   0.0707   0.02935 -0.00081    -0.60 cor   -7.42
  f    0.3767   0.0618   -0.0005  -0.0002   0.00001 -0.00000    0.00
 sum  23.9354   6.0959   -0.0060   0.0720   0.02937 -0.00082     3.89 v+c   -3.53
 E_band         3.47082194 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2289   9.0000             0.0002            0.00001
 E_band         4.89048195 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982009058624177     
 <SCF>:   QEL    21.905322051595832     
 <SCF>:   QEL    22.998879275898652     
 <SCF>:   QEL    24.079087342939047     
 <SCF>:   QEL    13.000601591090728     
 <SCF>:   QEL    21.923104745683663     
 <SCF>:   QEL    23.015356979618776     
 <SCF>:   QEL    24.095935344593446     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98201  -0.01799   0.00000    1  -0.00304   0.00213
       2   721  22  21.90532  -0.09468   0.00000    1  -0.00304   0.00213
       3   721  23  22.99888  -0.00112  -0.00000    1  -0.00304   0.00213
       4   721  24  24.07909   0.07909  -0.00000    1  -0.00304   0.00213
       5   721  13  13.00060   0.00060  -0.00000    2   0.00304  -0.00213
       6   721  22  21.92310  -0.07690   0.00000    2   0.00304  -0.00213
       7   721  23  23.01536   0.01536  -0.00000    2   0.00304  -0.00213
       8   721  24  24.09594   0.09594  -0.00000    2   0.00304  -0.00213

     total energy       -3090.29885026

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750674
 *******************************************************************************

     rms-error for type  1:  V =  4.3378D-04     B =  1.9386D-04
     rms-error for type  2:  V =  7.7252D-04     B =  8.5460D-04
     rms-error for type  3:  V =  3.1688D-04     B =  1.4104D-03
     rms-error for type  4:  V =  1.3119D-04     B =  2.1979D-04
     rms-error for type  5:  V =  4.0116D-04     B =  2.0211D-04
     rms-error for type  6:  V =  4.0314D-04     B =  6.6868D-04
     rms-error for type  7:  V =  4.3538D-04     B =  1.7766D-03
     rms-error for type  8:  V =  2.3432D-04     B =  4.8792D-04
     iter.  37     average:  V =  7.7252D-04     B =  1.7766D-03

     execution time for last iteration        11.208 sec


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


 *******************************************************************************
  37 ERR 0.773E-03 0.178E-02 EF  0.69801 -0.00000 D  33.229 M   0.0002   0.0000
     ETOT      -3090.29885026    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392954     2     2    core     -
          Al     1  13   2  s  1/2      -6.754756     2     4    core     -
          Al     1  13   2  p  1/2      -3.997902
          Al     1  13   2  p  3/2      -3.965570     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630989     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142385     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698148
          Ti     2  22   2  p  3/2     -31.275152     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378145     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693771
          Ti     2  22   3  p  3/2      -1.645624     6    18    core     -

          V      3  23   1  s  1/2    -392.038447     2     2    core     -
          V      3  23   2  s  1/2     -42.994244     2     4    core     -
          V      3  23   2  p  1/2     -36.118545
          V      3  23   2  p  3/2     -35.598256     6    10    core     -
          V      3  23   3  s  1/2      -3.940189     2    12    core     -
          V      3  23   3  p  1/2      -2.083707
          V      3  23   3  p  3/2      -2.022240     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208063     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053630     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741810
          Cr     4  24   2  p  3/2     -40.108220     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493069     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462607
          Cr     4  24   3  p  3/2      -2.385879     6    18    core     -

          Al     5  13   1  s  1/2    -109.402676     2     2    core     -
          Al     5  13   2  s  1/2      -6.761952     2     4    core     -
          Al     5  13   2  p  1/2      -4.005181
          Al     5  13   2  p  3/2      -3.972837     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640944     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153178     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708849
          Ti     6  22   2  p  3/2     -31.285857     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386274     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701219
          Ti     6  22   3  p  3/2      -1.653003     6    18    core     -

          V      7  23   1  s  1/2    -392.048137     2     2    core     -
          V      7  23   2  s  1/2     -43.004154     2     4    core     -
          V      7  23   2  p  1/2     -36.128427
          V      7  23   2  p  3/2     -35.608139     6    10    core     -
          V      7  23   3  s  1/2      -3.948291     2    12    core     -
          V      7  23   3  p  1/2      -2.091337
          V      7  23   3  p  3/2      -2.029815     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214485     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059658     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747871
          Cr     8  24   2  p  3/2     -40.114278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498326     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467600
          Cr     8  24   3  p  3/2      -2.390837     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39295535      -345272.468    -0.997
   1   1s1/2  1/2  -1   2    -109.39295262       345272.474     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75475797       -23341.080    -1.000
   1   2s1/2  1/2  -1   2      -6.75475457        23341.080     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96557193        -3544.827    -1.000
   1   2p3/2 -1/2  -2   3      -3.96557055        -1181.735    -0.333
   1   2p1/2 -1/2   1   5      -3.99790082        -6006.657     0.333
   1   2p3/2  1/2  -2   2      -3.96556918         1181.483     0.333
   1   2p1/2  1/2   1   3      -3.99790219         6006.909    -0.333
   1   2p3/2  3/2  -2   2      -3.96556780         3544.828     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    -355.63099077     -1761354.638    -0.992
   2   1s1/2  1/2  -1   2    -355.63098756      1761354.662     0.992
                                                      0.024    -0.000

   2   2s1/2 -1/2  -1   8     -38.14243663      -154128.830    -0.999
   2   2s1/2  1/2  -1   3     -38.14233410       154129.378     0.999
                                                      0.549    -0.000

   2   2p3/2 -3/2  -2  10     -31.27519311       -25846.153    -0.998
   2   2p3/2 -1/2  -2   3     -31.27516564        -8616.806    -0.333
   2   2p1/2 -1/2   1   5     -31.69813406       -45066.270     0.332
   2   2p3/2  1/2  -2   3     -31.27513818         8613.995     0.333
   2   2p1/2  1/2   1   3     -31.69816101        45068.987    -0.332
   2   2p3/2  3/2  -2   2     -31.27511072        25846.246     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.37829693       -21231.950    -1.000
   2   3s1/2  1/2  -1   3      -3.37799309        21231.882     1.000
                                                     -0.068     0.000

   2   3p3/2 -3/2  -2  14      -1.64577475        -2968.857    -1.000
   2   3p3/2 -1/2  -2   4      -1.64567373         -994.888    -0.328
   2   3p1/2 -1/2   1   5      -1.69372150        -5186.069     0.327
   2   3p3/2  1/2  -2   3      -1.64557313          984.440     0.339
   2   3p1/2  1/2   1   3      -1.69382221         5196.530    -0.339
   2   3p3/2  3/2  -2   3      -1.64547295         2968.842     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.501
                                      (S)             0.505
  *********************************************************


          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    -392.03844879     -2023732.910    -0.991
   3   1s1/2  1/2  -1   2    -392.03844576      2023733.006     0.991
                                                      0.097    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457039      -180155.551    -0.998
   3   2s1/2  1/2  -1   3     -42.99391686       180159.160     0.998
                                                      3.609    -0.000

   3   2p3/2 -3/2  -2   9     -35.59851284       -30275.627    -0.998
   3   2p3/2 -1/2  -2   3     -35.59834123       -10100.352    -0.332
   3   2p1/2 -1/2   1   5     -36.11846067       -53005.120     0.331
   3   2p3/2  1/2  -2   3     -35.59816972        10083.627     0.334
   3   2p1/2  1/2   1   3     -36.11862860        53021.227    -0.333
   3   2p3/2  3/2  -2   3     -35.59799833        30276.237     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94103898       -25395.861    -1.000
   3   3s1/2  1/2  -1   3      -3.93933944        25394.709     1.000
                                                     -1.152     0.000

   3   3p3/2 -3/2  -2  14      -2.02307149        -3601.144    -1.000
   3   3p3/2 -1/2  -2   4      -2.02250702        -1228.806    -0.309
   3   3p1/2 -1/2   1   5      -2.08343874        -6296.546     0.309
   3   3p3/2  1/2  -2   4      -2.02195286         1174.028     0.357
   3   3p1/2  1/2   1   4      -2.08399458         6351.585    -0.357
   3   3p3/2  3/2  -2   3      -2.02140845         3600.877     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.540
                                      (S)             2.553
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000486

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20806639     -2312159.489    -0.990
   4   1s1/2  1/2  -1   2    -430.20805944      2312159.632     0.990
                                                      0.142    -0.000

   4   2s1/2 -1/2  -1   7     -48.05402905      -209106.174    -0.998
   4   2s1/2  1/2  -1   3     -48.05322997       209110.614     0.998
                                                      4.440    -0.000

   4   2p3/2 -3/2  -2   9     -40.10853403       -35186.002    -0.998
   4   2p3/2 -1/2  -2   3     -40.10832486       -11738.539    -0.332
   4   2p1/2 -1/2   1   5     -40.74170804       -61873.459     0.331
   4   2p3/2  1/2  -2   3     -40.10811582        11719.073     0.334
   4   2p1/2  1/2   1   3     -40.74191248        61892.165    -0.332
   4   2p3/2  3/2  -2   3     -40.10790692        35186.751     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49400823       -29944.222    -1.000
   4   3s1/2  1/2  -1   3      -4.49212881        29942.305     1.000
                                                     -1.917     0.000

   4   3p3/2 -3/2  -2  14      -2.38679257        -4285.544    -1.000
   4   3p3/2 -1/2  -2   4      -2.38617345        -1458.176    -0.312
   4   3p1/2 -1/2   1   5      -2.46231102        -7533.924     0.312
   4   3p3/2  1/2  -2   3      -2.38556429         1400.712     0.354
   4   3p1/2  1/2   1   3      -2.46292293         7591.817    -0.354
   4   3p3/2  3/2  -2   3      -2.38496460         4285.114     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.654
                                      (S)             2.665
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000213

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40267317      -345273.956    -0.997
   5   1s1/2  1/2  -1   2    -109.40267849       345273.962     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.76194918       -23346.402    -1.000
   5   2s1/2  1/2  -1   2      -6.76195384        23346.408     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.97283467        -3546.102    -1.000
   5   2p3/2 -1/2  -2   3      -3.97283638        -1181.877    -0.333
   5   2p1/2 -1/2   1   5      -4.00518224        -6009.078     0.333
   5   2p3/2  1/2  -2   3      -3.97283810         1182.191     0.333
   5   2p1/2  1/2   1   3      -4.00518053         6008.762    -0.333
   5   2p3/2  3/2  -2   2      -3.97283981         3546.102     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64094657     -1761353.970    -0.992
   6   1s1/2  1/2  -1   2    -355.64094170      1761354.000     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.15319946      -154128.636    -0.999
   6   2s1/2  1/2  -1   2     -38.15315644       154128.850     0.999
                                                      0.215    -0.000

   6   2p3/2 -3/2  -2  10     -31.28587556       -25845.970    -0.998
   6   2p3/2 -1/2  -2   4     -31.28586350        -8615.947    -0.333
   6   2p1/2 -1/2   1   5     -31.70884288       -45066.649     0.332
   6   2p3/2  1/2  -2   3     -31.28585144         8614.711     0.333
   6   2p1/2  1/2   1   3     -31.70885475        45067.849    -0.332
   6   2p3/2  3/2  -2   2     -31.28583938        25846.005     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38634067       -21246.440    -1.000
   6   3s1/2  1/2  -1   3      -3.38620663        21246.456     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65307146        -2972.181    -1.000
   6   3p3/2 -1/2  -2   4      -1.65302575         -993.106    -0.331
   6   3p1/2 -1/2   1   5      -1.70119589        -5194.667     0.331
   6   3p3/2  1/2  -2   3      -1.65298013          988.371     0.336
   6   3p1/2  1/2   1   3      -1.70124147         5199.390    -0.336
   6   3p3/2  3/2  -2   3      -1.65293459         2972.192     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.260
                                      (S)             0.262
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000173

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04813808     -2023733.080    -0.991
   7   1s1/2  1/2  -1   2    -392.04813647      2023733.141     0.991
                                                      0.062    -0.000

   7   2s1/2 -1/2  -1   7     -43.00433283      -180156.522    -0.998
   7   2s1/2  1/2  -1   3     -43.00397542       180158.506     0.998
                                                      1.984    -0.000

   7   2p3/2 -3/2  -2   9     -35.60827946       -30275.731    -0.998
   7   2p3/2 -1/2  -2   3     -35.60818558       -10096.545    -0.332
   7   2p1/2 -1/2   1   5     -36.12838089       -53008.710     0.331
   7   2p3/2  1/2  -2   3     -35.60809175        10087.394     0.333
   7   2p1/2  1/2   1   3     -36.12847276        53017.522    -0.332
   7   2p3/2  3/2  -2   3     -35.60799794        30276.065     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.94875705       -25406.766    -1.000
   7   3s1/2  1/2  -1   3      -3.94782537        25406.119     1.000
                                                     -0.647     0.000

   7   3p3/2 -3/2  -2  14      -2.03027131        -3603.787    -1.000
   7   3p3/2 -1/2  -2   4      -2.02996406        -1216.588    -0.320
   7   3p1/2 -1/2   1   5      -2.09118747        -6314.326     0.320
   7   3p3/2  1/2  -2   3      -2.02965987         1186.538     0.346
   7   3p1/2  1/2   1   3      -2.09149256         6344.518    -0.346
   7   3p3/2  3/2  -2   3      -2.02935865         3603.643     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.392
                                      (S)             1.399
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000269

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21447964     -2312160.884    -0.990
   8   1s1/2  1/2  -1   2    -430.21449003      2312160.534     0.990
                                                     -0.350     0.000

   8   2s1/2 -1/2  -1   7     -48.05856296      -209115.107    -0.998
   8   2s1/2  1/2  -1   3     -48.06075320       209102.911     0.998
                                                    -12.195     0.000

   8   2p3/2 -3/2  -2   9     -40.11342074       -35187.553    -0.998
   8   2p3/2 -1/2  -2   3     -40.11399154       -11702.324    -0.335
   8   2p1/2 -1/2   1   5     -40.74815172       -61908.554     0.334
   8   2p3/2  1/2  -2   3     -40.11456335        11755.570     0.330
   8   2p1/2  1/2   1   3     -40.74759258        61857.399    -0.329
   8   2p3/2  3/2  -2   3     -40.11513616        35185.493     0.998
                                                      0.031     0.000

   8   3s1/2 -1/2  -1  11      -4.49575771       -29946.628    -1.000
   8   3s1/2  1/2  -1   3      -4.50089418        29951.932     1.000
                                                      5.304    -0.000

   8   3p3/2 -3/2  -2  14      -2.38834172        -4286.316    -1.000
   8   3p3/2 -1/2  -2   4      -2.38993461        -1357.853    -0.389
   8   3p1/2 -1/2   1   5      -2.46850687        -7638.277     0.389
   8   3p3/2  1/2  -2   4      -2.39159517         1514.981     0.273
   8   3p1/2  1/2   1   4      -2.46683865         7479.949    -0.273
   8   3p3/2  3/2  -2   3      -2.39333282         4287.517     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -7.208
                                      (S)            -7.240
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000509


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317753558
                  INT       -0.0317753558     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000271460
                  INT       -0.0000271460     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001487
                  INT       -0.0000001487     RAT   1.0000000002
 IT   2  charge   DNS       -0.0358832629
                  INT       -0.0358832629     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001336178
                  INT       -0.0001336178     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000175720
                  INT       -0.0000175720     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139188746
                  INT       -0.0139188746     RAT   1.0000000000
 IT   3  spin     DNS       -0.0009561561
                  INT       -0.0009561561     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000298247
                  INT        0.0000298247     RAT   1.0000000000
 IT   4  charge   DNS        0.0063999475
                  INT        0.0063999475     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011078655
                  INT       -0.0011078655     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000120042
                  INT        0.0000120042     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322309335
                  INT       -0.0322309335     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000252411
                  INT       -0.0000252411     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000010604
                  INT       -0.0000010604     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443904538
                  INT       -0.0443904538     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002166964
                  INT       -0.0002166964     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000079344
                  INT        0.0000079344     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304589260
                  INT       -0.0304589260     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001058799
                  INT       -0.0001058799     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000005239
                  INT        0.0000005239     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100190817
                  INT       -0.0100190817     RAT   1.0000000000
 IT   8  spin     DNS        0.0018741934
                  INT        0.0018741934     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000482654
                  INT       -0.0000482654     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999433739
 <SCF>:     TOTDOSEF    33.2295154697  TOTDOSEFX   33.2295154697

 <CHRDNS>:  TOTNOS       8.9999433739  DQ          -0.0000566261
 <CHRDNS>:  TOTDOS      33.2295154697  TOTDOSX     33.2295154697


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005663 els.
 E_F CORRECTION      0.00000170
 NEW FERMI ENERGY    0.69801300


  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    0.1756   1.0498    0.0003  -0.0001  -0.00000  0.00000    -0.33 s      0.01
  p    1.7313   1.5380    0.0037  -0.0003   0.00015 -0.00000     0.00 ns     0.00
  d    1.7169   0.3341    0.0035   0.0002  -0.00056 -0.00001    -0.00 cor    0.01
  f    0.3844   0.0601    0.0009   0.0001  -0.00015 -0.00000   -0.00
 sum   4.0083   2.9820    0.0084  -0.0002  -0.00056 -0.00001    -0.33 v+c   -0.33
 E_band         1.28435027 [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    0.2141   0.5617    0.0001  -0.0001  -0.00000  0.00000    -0.74 s      0.51
  p    2.7863   0.6779   -0.0040  -0.0003   0.00016 -0.00001    -0.01 ns    -0.00
  d   15.9176   2.5989   -0.1155  -0.0037   0.00691 -0.00006    -0.00 cor    0.50
  f    0.4069   0.0669    0.0010   0.0001  -0.00015  0.00000   -0.00
 sum  19.3249   3.9053   -0.1185  -0.0040   0.00693 -0.00007    -0.76 v+c   -0.25
 E_band         2.19887318 [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    0.2095   0.6039    0.0002  -0.0004  -0.00000  0.00000    -2.10 s      2.55
  p    2.6329   0.7422   -0.0015  -0.0007   0.00016 -0.00000     0.00 ns    -0.01
  d   18.6759   3.5891   -0.0661  -0.0212   0.00175  0.00035     0.17 cor    2.54
  f    0.3911   0.0637    0.0009   0.0001  -0.00015  0.00000   -0.00
 sum  21.9094   4.9989   -0.0665  -0.0222   0.00177  0.00035    -1.93 v+c    0.61
 E_band         2.84808965 [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    0.2104   0.6355    0.0002  -0.0004  -0.00000  0.00000    -2.04 s      2.67
  p    2.5871   0.7805   -0.0010  -0.0007   0.00017 -0.00000     0.00 ns    -0.01
  d   19.1451   4.6023    0.0572  -0.0275  -0.00668  0.00028     0.22 cor    2.65
  f    0.3761   0.0608    0.0009   0.0001  -0.00014  0.00000   -0.00
 sum  22.3187   6.0791    0.0572  -0.0285  -0.00665  0.00027    -1.82 v+c    0.84
 E_band         3.49028607 [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    0.2243   1.0450    0.0010   0.0002  -0.00000 -0.00000     0.53 s      0.01
  p    1.6942   1.5403    0.0043  -0.0001  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0033  -0.0005   0.00025 -0.00001     0.00 cor    0.01
  f    0.3770   0.0614   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum   4.2299   3.0006    0.0013  -0.0006   0.00023 -0.00000     0.54 v+c    0.55
 E_band         1.27501847 [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    0.2362   0.5564    0.0013  -0.0001  -0.00000  0.00000    -0.24 s      0.26
  p    2.5116   0.7052    0.0036  -0.0006  -0.00002  0.00001     0.01 ns    -0.00
  d   13.7578   2.5937    0.0783  -0.0016  -0.00207  0.00007     0.02 cor    0.26
  f    0.4087   0.0678   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum  16.9144   3.9231    0.0825  -0.0024  -0.00206  0.00007    -0.21 v+c    0.05
 E_band         2.17647725 [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    0.2353   0.5977    0.0013  -0.0002  -0.00000  0.00000    -0.85 s      1.40
  p    2.3914   0.7663    0.0046  -0.0008  -0.00003  0.00001     0.01 ns    -0.01
  d   18.0734   3.5867    0.1130  -0.0074  -0.00407  0.00014     0.06 cor    1.39
  f    0.3923   0.0647   -0.0007  -0.0002   0.00002 -0.00000    0.00
 sum  21.0923   5.0154    0.1181  -0.0085  -0.00408  0.00014    -0.77 v+c    0.63
 E_band         2.82228246 [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    0.2392   0.6275    0.0011   0.0007  -0.00000 -0.00000     4.38 s     -7.24
  p    2.3664   0.8006    0.0025   0.0007   0.00000 -0.00000    -0.01 ns     0.03
  d   20.9538   4.6061   -0.0093   0.0687   0.02827 -0.00079    -0.59 cor   -7.21
  f    0.3767   0.0618   -0.0005  -0.0002   0.00002 -0.00000    0.00
 sum  23.9362   6.0959   -0.0062   0.0700   0.02830 -0.00080     3.78 v+c   -3.42
 E_band         3.47083319 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2295   9.0000             0.0005            0.00000
 E_band         4.89049524 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982006042312204     
 <SCF>:   QEL    21.905325479383571     
 <SCF>:   QEL    22.998870922976970     
 <SCF>:   QEL    24.079086824246652     
 <SCF>:   QEL    13.000607411858825     
 <SCF>:   QEL    21.923112988453642     
 <SCF>:   QEL    23.015352815781338     
 <SCF>:   QEL    24.095935004615662     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98201  -0.01799   0.00000    1  -0.00304   0.00213
       2   721  22  21.90533  -0.09467  -0.00000    1  -0.00304   0.00213
       3   721  23  22.99887  -0.00113  -0.00000    1  -0.00304   0.00213
       4   721  24  24.07909   0.07909  -0.00000    1  -0.00304   0.00213
       5   721  13  13.00061   0.00061  -0.00000    2   0.00304  -0.00213
       6   721  22  21.92311  -0.07689   0.00000    2   0.00304  -0.00213
       7   721  23  23.01535   0.01535  -0.00000    2   0.00304  -0.00213
       8   721  24  24.09594   0.09594   0.00000    2   0.00304  -0.00213

     total energy       -3090.29885048

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  4.1079D-04     B =  1.5745D-04
     rms-error for type  2:  V =  6.2047D-04     B =  7.2368D-04
     rms-error for type  3:  V =  2.2827D-04     B =  1.2405D-03
     rms-error for type  4:  V =  1.3171D-04     B =  1.6143D-04
     rms-error for type  5:  V =  4.2154D-04     B =  1.7104D-04
     rms-error for type  6:  V =  2.8927D-04     B =  5.4202D-04
     rms-error for type  7:  V =  3.1919D-04     B =  1.5650D-03
     rms-error for type  8:  V =  2.6902D-04     B =  4.9173D-04
     iter.  38     average:  V =  6.2047D-04     B =  1.5650D-03

     execution time for last iteration        11.085 sec


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


 *******************************************************************************
  38 ERR 0.620E-03 0.156E-02 EF  0.69801  0.00000 D  33.230 M   0.0005   0.0000
     ETOT      -3090.29885048    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392869     2     2    core     -
          Al     1  13   2  s  1/2      -6.754821     2     4    core     -
          Al     1  13   2  p  1/2      -3.997956
          Al     1  13   2  p  3/2      -3.965624     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630759     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142183     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697939
          Ti     2  22   2  p  3/2     -31.274944     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378101     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693736
          Ti     2  22   3  p  3/2      -1.645589     6    18    core     -

          V      3  23   1  s  1/2    -392.038499     2     2    core     -
          V      3  23   2  s  1/2     -42.994221     2     4    core     -
          V      3  23   2  p  1/2     -36.118529
          V      3  23   2  p  3/2     -35.598240     6    10    core     -
          V      3  23   3  s  1/2      -3.940188     2    12    core     -
          V      3  23   3  p  1/2      -2.083706
          V      3  23   3  p  3/2      -2.022240     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208092     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053544     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741735
          Cr     4  24   2  p  3/2     -40.108144     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493070     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462611
          Cr     4  24   3  p  3/2      -2.385883     6    18    core     -

          Al     5  13   1  s  1/2    -109.402653     2     2    core     -
          Al     5  13   2  s  1/2      -6.762051     2     4    core     -
          Al     5  13   2  p  1/2      -4.005272
          Al     5  13   2  p  3/2      -3.972928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640742     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153022     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708685
          Ti     6  22   2  p  3/2     -31.285695     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386249     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701199
          Ti     6  22   3  p  3/2      -1.652985     6    18    core     -

          V      7  23   1  s  1/2    -392.048140     2     2    core     -
          V      7  23   2  s  1/2     -43.004123     2     4    core     -
          V      7  23   2  p  1/2     -36.128398
          V      7  23   2  p  3/2     -35.608110     6    10    core     -
          V      7  23   3  s  1/2      -3.948295     2    12    core     -
          V      7  23   3  p  1/2      -2.091341
          V      7  23   3  p  3/2      -2.029819     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214402     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059518     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747733
          Cr     8  24   2  p  3/2     -40.114140     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498330     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467607
          Cr     8  24   3  p  3/2      -2.390845     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39286972      -345272.369    -0.997
   1   1s1/2  1/2  -1   2    -109.39286808       345272.366     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75482177       -23341.016    -1.000
   1   2s1/2  1/2  -1   2      -6.75482019        23341.012     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96562493        -3544.807    -1.000
   1   2p3/2 -1/2  -2   3      -3.96562442        -1181.649    -0.333
   1   2p1/2 -1/2   1   6      -3.99795532        -6006.700     0.333
   1   2p3/2  1/2  -2   3      -3.96562391         1181.555     0.333
   1   2p1/2  1/2   1   3      -3.99795583         6006.794    -0.333
   1   2p3/2  3/2  -2   2      -3.96562340         3544.806     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63075938     -1761354.657    -0.992
   2   1s1/2  1/2  -1   1    -355.63075891      1761354.659     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14219528      -154128.886    -0.999
   2   2s1/2  1/2  -1   2     -38.14217167       154129.013     0.999
                                                      0.126    -0.000

   2   2p3/2 -3/2  -2  10     -31.27495369       -25846.161    -0.998
   2   2p3/2 -1/2  -2   3     -31.27494743        -8615.711    -0.333
   2   2p1/2 -1/2   1   5     -31.69793637       -45067.273     0.332
   2   2p3/2  1/2  -2   2     -31.27494116         8615.070     0.333
   2   2p1/2  1/2   1   2     -31.69794251        45067.892    -0.332
   2   2p3/2  3/2  -2   2     -31.27493489        25846.183     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37813359       -21231.574    -1.000
   2   3s1/2  1/2  -1   3      -3.37806762        21231.536     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.64562148        -2968.782    -1.000
   2   3p3/2 -1/2  -2   3      -1.64560011         -990.703    -0.332
   2   3p1/2 -1/2   1   5      -1.69372513        -5190.104     0.332
   2   3p3/2  1/2  -2   3      -1.64557876          988.485     0.334
   2   3p1/2  1/2   1   3      -1.69374654         5192.333    -0.334
   2   3p3/2  3/2  -2   3      -1.64555743         2968.771     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000029

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03849912     -2023733.069    -0.991
   3   1s1/2  1/2  -1   1    -392.03849829      2023733.118     0.991
                                                      0.049    -0.000

   3   2s1/2 -1/2  -1   7     -42.99440994      -180156.400    -0.998
   3   2s1/2  1/2  -1   3     -42.99403261       180158.485     0.998
                                                      2.086    -0.000

   3   2p3/2 -3/2  -2   9     -35.59838824       -30275.780    -0.998
   3   2p3/2 -1/2  -2   3     -35.59828933       -10096.811    -0.332
   3   2p1/2 -1/2   1   5     -36.11848100       -53008.583     0.331
   3   2p3/2  1/2  -2   3     -35.59819045        10087.168     0.333
   3   2p1/2  1/2   1   3     -36.11857780        53017.868    -0.332
   3   2p3/2  3/2  -2   3     -35.59809162        30276.133     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.94067678       -25395.540    -1.000
   3   3s1/2  1/2  -1   3      -3.93969831        25394.865     1.000
                                                     -0.675     0.000

   3   3p3/2 -3/2  -2  14      -2.02271812        -3601.075    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239600        -1216.437    -0.319
   3   3p1/2 -1/2   1   5      -2.08354979        -6308.937     0.319
   3   3p3/2  1/2  -2   3      -2.02207724         1184.941     0.347
   3   3p1/2  1/2   1   3      -2.08386954         6340.588    -0.347
   3   3p3/2  3/2  -2   3      -2.02176175         3600.916     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.452
                                      (S)             1.459
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000266

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20809549     -2312159.686    -0.990
   4   1s1/2  1/2  -1   2    -430.20808784      2312159.898     0.990
                                                      0.211    -0.000

   4   2s1/2 -1/2  -1   7     -48.05417680      -209104.950    -0.998
   4   2s1/2  1/2  -1   3     -48.05291163       209112.001     0.998
                                                      7.051    -0.000

   4   2p3/2 -3/2  -2   9     -40.10864012       -35185.814    -0.998
   4   2p3/2 -1/2  -2   3     -40.10830929       -11744.226    -0.331
   4   2p1/2 -1/2   1   5     -40.74157350       -61868.065     0.330
   4   2p3/2  1/2  -2   3     -40.10797880        11713.451     0.334
   4   2p1/2  1/2   1   3     -40.74189667        61897.632    -0.333
   4   2p3/2  3/2  -2   3     -40.10764865        35187.004     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49455150       -29944.632    -1.000
   4   3s1/2  1/2  -1   3      -4.49158939        29941.469     1.000
                                                     -3.163     0.000

   4   3p3/2 -3/2  -2  14      -2.38732094        -4285.649    -1.000
   4   3p3/2 -1/2  -2   4      -2.38633805        -1476.124    -0.299
   4   3p1/2 -1/2   1   5      -2.46215394        -7515.756     0.299
   4   3p3/2  1/2  -2   4      -2.38538011         1385.690     0.366
   4   3p1/2  1/2   1   4      -2.46311642         7606.904    -0.366
   4   3p3/2  3/2  -2   3      -2.38444531         4284.936     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      4.081
                                      (S)             4.100
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000315

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40265002      -345273.872    -0.997
   5   1s1/2  1/2  -1   2    -109.40265668       345273.870     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76204754       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76205426        23346.383     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97292392        -3546.091    -1.000
   5   2p3/2 -1/2  -2   3      -3.97292657        -1181.788    -0.333
   5   2p1/2 -1/2   1   5      -4.00527322        -6009.143     0.333
   5   2p3/2  1/2  -2   4      -3.97292921         1182.273     0.333
   5   2p1/2  1/2   1   3      -4.00527058         6008.659    -0.333
   5   2p3/2  3/2  -2   2      -3.97293185         3546.091     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    -355.64074400     -1761353.956    -0.992
   6   1s1/2  1/2  -1   2    -355.64074047      1761353.970     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15300494      -154128.681    -0.999
   6   2s1/2  1/2  -1   2     -38.15303975       154128.471     0.999
                                                     -0.210     0.000

   6   2p3/2 -3/2  -2  10     -31.28568162       -25845.973    -0.998
   6   2p3/2 -1/2  -2   4     -31.28569027        -8614.876    -0.333
   6   2p1/2 -1/2   1   5     -31.70868959       -45067.618     0.332
   6   2p3/2  1/2  -2   3     -31.28569892         8615.761     0.333
   6   2p1/2  1/2   1   2     -31.70868115        45066.770    -0.332
   6   2p3/2  3/2  -2   2     -31.28570757        25845.937     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38619958       -21246.170    -1.000
   6   3s1/2  1/2  -1   3      -3.38629892        21246.228     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65293694        -2972.128    -1.000
   6   3p3/2 -1/2  -2   3      -1.65296876         -989.062    -0.335
   6   3p1/2 -1/2   1   5      -1.70121551        -5198.613     0.335
   6   3p3/2  1/2  -2   3      -1.65300063          992.372     0.331
   6   3p1/2  1/2   1   3      -1.70118353         5195.284    -0.331
   6   3p3/2  3/2  -2   3      -1.65303254         2972.147     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.136
                                      (S)            -0.137
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04813994     -2023733.188    -0.991
   7   1s1/2  1/2  -1   1    -392.04813941      2023733.190     0.991
                                                      0.003    -0.000

   7   2s1/2 -1/2  -1   7     -43.00410252      -180157.637    -0.998
   7   2s1/2  1/2  -1   2     -43.00414304       180157.417     0.998
                                                     -0.220     0.000

   7   2p3/2 -3/2  -2   9     -35.60809385       -30275.924    -0.998
   7   2p3/2 -1/2  -2   4     -35.60810436       -10091.456    -0.333
   7   2p1/2 -1/2   1   5     -36.12840300       -53013.626     0.332
   7   2p3/2  1/2  -2   2     -35.60811486        10092.481     0.333
   7   2p1/2  1/2   1   2     -36.12839272        53012.640    -0.332
   7   2p3/2  3/2  -2   2     -35.60812537        30275.886     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94824339       -25406.350    -1.000
   7   3s1/2  1/2  -1   3      -3.94834619        25406.417     1.000
                                                      0.068    -0.000

   7   3p3/2 -3/2  -2  14      -2.02976917        -3603.696    -1.000
   7   3p3/2 -1/2  -2   3      -2.02980232        -1199.600    -0.335
   7   3p1/2 -1/2   1   5      -2.09135750        -6331.376     0.334
   7   3p3/2  1/2  -2   3      -2.02983550         1202.878     0.332
   7   3p1/2  1/2   1   3      -2.09132419         6328.078    -0.332
   7   3p3/2  3/2  -2   3      -2.02986872         3603.716     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.149
                                      (S)            -0.150
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000010

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21439763     -2312160.999    -0.990
   8   1s1/2  1/2  -1   2    -430.21440633      2312160.732     0.990
                                                     -0.267     0.000

   8   2s1/2 -1/2  -1   7     -48.05868664      -209113.574    -0.998
   8   2s1/2  1/2  -1   3     -48.06034897       209104.329     0.998
                                                     -9.245     0.000

   8   2p3/2 -3/2  -2   9     -40.11348912       -35187.306    -0.998
   8   2p3/2 -1/2  -2   3     -40.11392265       -11708.691    -0.334
   8   2p1/2 -1/2   1   5     -40.74794592       -61902.447     0.333
   8   2p3/2  1/2  -2   3     -40.11435676        11749.115     0.331
   8   2p1/2  1/2   1   3     -40.74752141        61863.608    -0.330
   8   2p3/2  3/2  -2   3     -40.11479145        35185.744     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49637622       -29947.032    -1.000
   8   3s1/2  1/2  -1   3      -4.50028382        29950.957     1.000
                                                      3.925    -0.000

   8   3p3/2 -3/2  -2  14      -2.38894435        -4286.422    -1.000
   8   3p3/2 -1/2  -2   4      -2.39016994        -1373.497    -0.376
   8   3p1/2 -1/2   1   5      -2.46828439        -7622.369     0.376
   8   3p3/2  1/2  -2   4      -2.39143542         1493.055     0.288
   8   3p1/2  1/2   1   4      -2.46701324         7501.924    -0.288
   8   3p3/2  3/2  -2   3      -2.39274495         4287.310     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.562
                                      (S)            -5.587
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000398


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317758091
                  INT       -0.0317758091     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000170525
                  INT       -0.0000170525     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003105
                  INT        0.0000003105     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358738325
                  INT       -0.0358738325     RAT   1.0000000000
 IT   2  spin     DNS        0.0000143314
                  INT        0.0000143314     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000164878
                  INT       -0.0000164878     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139138196
                  INT       -0.0139138196     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006859444
                  INT       -0.0006859444     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000229118
                  INT        0.0000229118     RAT   1.0000000000
 IT   4  charge   DNS        0.0063974388
                  INT        0.0063974388     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012275278
                  INT       -0.0012275278     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000088185
                  INT        0.0000088185     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322308968
                  INT       -0.0322308968     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000130037
                  INT       -0.0000130037     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002563
                  INT       -0.0000002563     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443900763
                  INT       -0.0443900763     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001120577
                  INT       -0.0001120577     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000098775
                  INT        0.0000098775     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304582092
                  INT       -0.0304582092     RAT   1.0000000000
 IT   7  spin     DNS        0.0002139864
                  INT        0.0002139864     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000109808
                  INT       -0.0000109808     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100177349
                  INT       -0.0100177349     RAT   1.0000000000
 IT   8  spin     DNS        0.0016139514
                  INT        0.0016139514     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000414972
                  INT       -0.0000414972     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000502677
 <SCF>:     TOTDOSEF    33.2281986356  TOTDOSEFX   33.2281986356

 <CHRDNS>:  TOTNOS       9.0000502677  DQ           0.0000502677
 <CHRDNS>:  TOTDOS      33.2281986356  TOTDOSX     33.2281986356


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005027 els.
 E_F CORRECTION     -0.00000151
 NEW FERMI ENERGY    0.69801149


  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    0.1756   1.0498    0.0000  -0.0001  -0.00000  0.00000    -0.40 s     -0.01
  p    1.7312   1.5380    0.0017  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0041   0.0002  -0.00039 -0.00000    -0.00 cor   -0.01
  f    0.3844   0.0601    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0069   0.0002  -0.00038 -0.00001    -0.40 v+c   -0.41
 E_band         1.28434268 [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    0.2140   0.5617   -0.0003  -0.0000   0.00000  0.00000    -0.29 s      0.09
  p    2.7861   0.6779   -0.0032   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9158   2.5988   -0.1143  -0.0011   0.00546 -0.00008    -0.01 cor    0.09
  f    0.4069   0.0669    0.0011   0.0002  -0.00009  0.00000   -0.00
 sum  19.3229   3.9054   -0.1168  -0.0009   0.00545 -0.00009    -0.32 v+c   -0.23
 E_band         2.19886793 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.26 s      1.46
  p    2.6328   0.7422   -0.0017  -0.0003   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6750   3.5891   -0.0932  -0.0134   0.00212  0.00023     0.11 cor    1.45
  f    0.3911   0.0637    0.0010   0.0001  -0.00009  0.00000   -0.00
 sum  21.9083   4.9988   -0.0941  -0.0137   0.00212  0.00022    -1.15 v+c    0.30
 E_band         2.84807403 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.76 s      4.10
  p    2.5870   0.7805   -0.0007  -0.0006   0.00008 -0.00000     0.01 ns    -0.02
  d   19.1415   4.6023    0.0845  -0.0394  -0.01343  0.00040     0.31 cor    4.08
  f    0.3761   0.0608    0.0010   0.0001  -0.00009  0.00000   -0.00
 sum  22.3150   6.0791    0.0847  -0.0403  -0.01343  0.00040    -2.44 v+c    1.64
 E_band         3.49026357 [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    0.2243   1.0450    0.0008   0.0002  -0.00000 -0.00000     0.51 s      0.00
  p    1.6942   1.5403    0.0025   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0023  -0.0004   0.00041  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum   4.2297   3.0006    0.0004  -0.0003   0.00040  0.00000     0.52 v+c    0.52
 E_band         1.27501709 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.17 s     -0.14
  p    2.5115   0.7053    0.0040  -0.0003  -0.00008  0.00001     0.01 ns     0.00
  d   13.7571   2.5937    0.0819   0.0007  -0.00328  0.00005     0.01 cor   -0.14
  f    0.4087   0.0678   -0.0005  -0.0002   0.00007 -0.00000    0.00
 sum  16.9135   3.9231    0.0864   0.0003  -0.00328  0.00006     0.19 v+c    0.05
 E_band         2.17646279 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.26 s     -0.15
  p    2.3913   0.7663    0.0041  -0.0002  -0.00009  0.00001     0.01 ns     0.00
  d   18.0735   3.5867    0.1096   0.0037  -0.00365 -0.00006    -0.03 cor   -0.15
  f    0.3922   0.0647   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  21.0924   5.0153    0.1141   0.0033  -0.00366 -0.00005     0.24 v+c    0.09
 E_band         2.82226746 [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    0.2392   0.6275    0.0009   0.0006  -0.00000 -0.00000     3.54 s     -5.59
  p    2.3664   0.8006    0.0027   0.0006  -0.00007 -0.00000    -0.01 ns     0.02
  d   20.9562   4.6062   -0.0010   0.0541   0.02031 -0.00062    -0.46 cor   -5.56
  f    0.3767   0.0618   -0.0005  -0.0001   0.00007 -0.00000    0.00
 sum  23.9385   6.0960    0.0021   0.0552   0.02031 -0.00062     3.07 v+c   -2.49
 E_band         3.47088814 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2282   9.0000             0.0006           -0.00001
 E_band         4.89048685 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981984247503483     
 <SCF>:   QEL    21.905351606356533     
 <SCF>:   QEL    22.998848318805976     
 <SCF>:   QEL    24.079084330304212     
 <SCF>:   QEL    13.000609979579805     
 <SCF>:   QEL    21.923116054323046     
 <SCF>:   QEL    23.015322258654482     
 <SCF>:   QEL    24.095996724581138     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98198  -0.01802  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90535  -0.09465   0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00213
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00213
       5   721  13  13.00061   0.00061  -0.00000    2   0.00305  -0.00213
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01532   0.01532  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09600   0.09600  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885157

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  2.8379D-04     B =  8.5123D-05
     rms-error for type  2:  V =  3.2614D-04     B =  5.9714D-05
     rms-error for type  3:  V =  1.5823D-04     B =  3.7704D-04
     rms-error for type  4:  V =  2.4798D-04     B =  1.8509D-04
     rms-error for type  5:  V =  3.3686D-04     B =  6.9464D-05
     rms-error for type  6:  V =  1.0085D-04     B =  1.5325D-04
     rms-error for type  7:  V =  2.7868D-04     B =  4.7856D-04
     rms-error for type  8:  V =  3.5211D-04     B =  4.0536D-04
     iter.  39     average:  V =  3.5211D-04     B =  4.7856D-04

     execution time for last iteration        11.083 sec


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


 *******************************************************************************
  39 ERR 0.352E-03 0.479E-03 EF  0.69801 -0.00000 D  33.228 M   0.0006  -0.0000
     ETOT      -3090.29885157    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392877     2     2    core     -
          Al     1  13   2  s  1/2      -6.754823     2     4    core     -
          Al     1  13   2  p  1/2      -3.997957
          Al     1  13   2  p  3/2      -3.965626     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630808     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142199     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697959
          Ti     2  22   2  p  3/2     -31.274964     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378099     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693735
          Ti     2  22   3  p  3/2      -1.645588     6    18    core     -

          V      3  23   1  s  1/2    -392.038564     2     2    core     -
          V      3  23   2  s  1/2     -42.994248     2     4    core     -
          V      3  23   2  p  1/2     -36.118561
          V      3  23   2  p  3/2     -35.598271     6    10    core     -
          V      3  23   3  s  1/2      -3.940188     2    12    core     -
          V      3  23   3  p  1/2      -2.083707
          V      3  23   3  p  3/2      -2.022240     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208203     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053589     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741788
          Cr     4  24   2  p  3/2     -40.108197     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493071     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462611
          Cr     4  24   3  p  3/2      -2.385883     6    18    core     -

          Al     5  13   1  s  1/2    -109.402664     2     2    core     -
          Al     5  13   2  s  1/2      -6.762056     2     4    core     -
          Al     5  13   2  p  1/2      -4.005277
          Al     5  13   2  p  3/2      -3.972933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640782     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153033     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708699
          Ti     6  22   2  p  3/2     -31.285708     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386248     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701198
          Ti     6  22   3  p  3/2      -1.652984     6    18    core     -

          V      7  23   1  s  1/2    -392.048192     2     2    core     -
          V      7  23   2  s  1/2     -43.004142     2     4    core     -
          V      7  23   2  p  1/2     -36.128421
          V      7  23   2  p  3/2     -35.608132     6    10    core     -
          V      7  23   3  s  1/2      -3.948294     2    12    core     -
          V      7  23   3  p  1/2      -2.091340
          V      7  23   3  p  3/2      -2.029818     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214504     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059556     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747780
          Cr     8  24   2  p  3/2     -40.114186     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498329     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467606
          Cr     8  24   3  p  3/2      -2.390844     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39287824      -345272.384    -0.997
   1   1s1/2  1/2  -1   2    -109.39287635       345272.381     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75482385       -23341.016    -1.000
   1   2s1/2  1/2  -1   2      -6.75482200        23341.012     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96562687        -3544.807    -1.000
   1   2p3/2 -1/2  -2   4      -3.96562625        -1181.659    -0.333
   1   2p1/2 -1/2   1   5      -3.99795705        -6006.691     0.333
   1   2p3/2  1/2  -2   3      -3.96562563         1181.546     0.333
   1   2p1/2  1/2   1   3      -3.99795767         6006.805    -0.333
   1   2p3/2  3/2  -2   2      -3.96562501         3544.807     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63080849     -1761354.705    -0.992
   2   1s1/2  1/2  -1   1    -355.63080814      1761354.706     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14221003      -154128.953    -0.999
   2   2s1/2  1/2  -1   2     -38.14218830       154129.070     0.999
                                                      0.116    -0.000

   2   2p3/2 -3/2  -2  10     -31.27497222       -25846.176    -0.998
   2   2p3/2 -1/2  -2   3     -31.27496647        -8615.690    -0.333
   2   2p1/2 -1/2   1   5     -31.69795618       -45067.323     0.332
   2   2p3/2  1/2  -2   2     -31.27496072         8615.101     0.333
   2   2p1/2  1/2   1   2     -31.69796182        45067.892    -0.332
   2   2p3/2  3/2  -2   2     -31.27495497        25846.196     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812945       -21231.577    -1.000
   2   3s1/2  1/2  -1   3      -3.37806923        21231.539     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.64561753        -2968.782    -1.000
   2   3p3/2 -1/2  -2   3      -1.64559809         -990.603    -0.332
   2   3p1/2 -1/2   1   5      -1.69372505        -5190.206     0.332
   2   3p3/2  1/2  -2   3      -1.64557868          988.585     0.334
   2   3p1/2  1/2   1   3      -1.69374453         5192.234    -0.334
   2   3p3/2  3/2  -2   3      -1.64555927         2968.771     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.079
  *********************************************************


          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    -392.03856420     -2023733.125    -0.991
   3   1s1/2  1/2  -1   1    -392.03856342      2023733.172     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.99443133      -180156.509    -0.998
   3   2s1/2  1/2  -1   3     -42.99406485       180158.535     0.998
                                                      2.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.59841514       -30275.803    -0.998
   3   2p3/2 -1/2  -2   3     -35.59831907       -10096.678    -0.332
   3   2p1/2 -1/2   1   5     -36.11851390       -53008.748     0.331
   3   2p3/2  1/2  -2   3     -35.59822304        10087.313     0.333
   3   2p1/2  1/2   1   3     -36.11860791        53017.766    -0.332
   3   2p3/2  3/2  -2   3     -35.59812705        30276.146     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.94066311       -25395.553    -1.000
   3   3s1/2  1/2  -1   3      -3.93971288        25394.897     1.000
                                                     -0.656     0.000

   3   3p3/2 -3/2  -2  14      -2.02270457        -3601.077    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239185        -1215.963    -0.320
   3   3p1/2 -1/2   1   5      -2.08355457        -6309.422     0.319
   3   3p3/2  1/2  -2   3      -2.02208231         1185.378     0.347
   3   3p1/2  1/2   1   3      -2.08386508         6340.158    -0.346
   3   3p3/2  3/2  -2   3      -2.02177584         3600.922     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.409
                                      (S)             1.417
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000258

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20820720     -2312159.783    -0.990
   4   1s1/2  1/2  -1   2    -430.20819955      2312159.993     0.990
                                                      0.210    -0.000

   4   2s1/2 -1/2  -1   7     -48.05421910      -209105.109    -0.998
   4   2s1/2  1/2  -1   3     -48.05295816       209112.136     0.998
                                                      7.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.10869084       -35185.849    -0.998
   4   2p3/2 -1/2  -2   3     -40.10836112       -11744.185    -0.331
   4   2p1/2 -1/2   1   5     -40.74162707       -61868.172     0.330
   4   2p3/2  1/2  -2   3     -40.10803173        11713.513     0.334
   4   2p1/2  1/2   1   3     -40.74194917        61897.641    -0.333
   4   2p3/2  3/2  -2   3     -40.10770268        35187.035     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.49454678       -29944.657    -1.000
   4   3s1/2  1/2  -1   3      -4.49159443        29941.509     1.000
                                                     -3.148     0.000

   4   3p3/2 -3/2  -2  14      -2.38731639        -4285.654    -1.000
   4   3p3/2 -1/2  -2   4      -2.38633678        -1475.963    -0.299
   4   3p1/2 -1/2   1   5      -2.46215561        -7515.933     0.299
   4   3p3/2  1/2  -2   4      -2.38538196         1385.824     0.366
   4   3p1/2  1/2   1   4      -2.46311495         7606.782    -0.366
   4   3p3/2  3/2  -2   3      -2.38445014         4284.943     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      4.070
                                      (S)             4.089
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000314

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40266088      -345273.885    -0.997
   5   1s1/2  1/2  -1   2    -109.40266727       345273.885     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76205320       -23346.379    -1.000
   5   2s1/2  1/2  -1   2      -6.76205963        23346.382     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97292934        -3546.092    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293187        -1181.798    -0.333
   5   2p1/2 -1/2   1   5      -4.00527841        -6009.133     0.333
   5   2p3/2  1/2  -2   2      -3.97293440         1182.263     0.333
   5   2p1/2  1/2   1   3      -4.00527588         6008.669    -0.333
   5   2p3/2  3/2  -2   2      -3.97293693         3546.091     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    -355.64078327     -1761353.997    -0.992
   6   1s1/2  1/2  -1   2    -355.64077983      1761354.011     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15301532      -154128.734    -0.999
   6   2s1/2  1/2  -1   2     -38.15305086       154128.520     0.999
                                                     -0.213     0.000

   6   2p3/2 -3/2  -2  10     -31.28569507       -25845.986    -0.998
   6   2p3/2 -1/2  -2   4     -31.28570393        -8614.869    -0.333
   6   2p1/2 -1/2   1   5     -31.70870368       -45067.649     0.332
   6   2p3/2  1/2  -2   3     -31.28571279         8615.775     0.333
   6   2p1/2  1/2   1   2     -31.70869503        45066.780    -0.332
   6   2p3/2  3/2  -2   2     -31.28572165        25845.949     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38619699       -21246.167    -1.000
   6   3s1/2  1/2  -1   3      -3.38629863        21246.226     1.000
                                                      0.059    -0.000

   6   3p3/2 -3/2  -2  14      -1.65293459        -2972.127    -1.000
   6   3p3/2 -1/2  -2   3      -1.65296720         -989.022    -0.335
   6   3p1/2 -1/2   1   5      -1.70121473        -5198.652     0.335
   6   3p3/2  1/2  -2   3      -1.65299985          992.413     0.331
   6   3p1/2  1/2   1   3      -1.70118197         5195.242    -0.331
   6   3p3/2  3/2  -2   3      -1.65303255         2972.146     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.140
                                      (S)            -0.141
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000025

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04819185     -2023733.238    -0.991
   7   1s1/2  1/2  -1   1    -392.04819132      2023733.238     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00411392      -180157.745    -0.998
   7   2s1/2  1/2  -1   2     -43.00416925       180157.442     0.998
                                                     -0.303     0.000

   7   2p3/2 -3/2  -2   9     -35.60811053       -30275.946    -0.998
   7   2p3/2 -1/2  -2   4     -35.60812491       -10091.272    -0.333
   7   2p1/2 -1/2   1   5     -36.12842769       -53013.834     0.332
   7   2p3/2  1/2  -2   3     -35.60813929        10092.675     0.333
   7   2p1/2  1/2   1   2     -36.12841361        53012.484    -0.332
   7   2p3/2  3/2  -2   2     -35.60815368        30275.895     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822321       -25406.346    -1.000
   7   3s1/2  1/2  -1   3      -3.94836446        25406.441     1.000
                                                      0.095    -0.000

   7   3p3/2 -3/2  -2  14      -2.02974945        -3603.695    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979510        -1198.985    -0.335
   7   3p1/2 -1/2   1   5      -2.09136293        -6331.998     0.335
   7   3p3/2  1/2  -2   3      -2.02984082         1203.501     0.331
   7   3p1/2  1/2   1   3      -2.09131705         6327.456    -0.331
   7   3p3/2  3/2  -2   3      -2.02988660         3603.721     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.206
                                      (S)            -0.207
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21450005     -2312161.091    -0.990
   8   1s1/2  1/2  -1   2    -430.21450867      2312160.825     0.990
                                                     -0.266     0.000

   8   2s1/2 -1/2  -1   7     -48.05872831      -209113.693    -0.998
   8   2s1/2  1/2  -1   3     -48.06038393       209104.485     0.998
                                                     -9.209     0.000

   8   2p3/2 -3/2  -2   9     -40.11353759       -35187.334    -0.998
   8   2p3/2 -1/2  -2   3     -40.11396937       -11708.783    -0.334
   8   2p1/2 -1/2   1   5     -40.74799151       -61902.423     0.333
   8   2p3/2  1/2  -2   3     -40.11440172        11749.043     0.331
   8   2p1/2  1/2   1   3     -40.74756872        61863.742    -0.330
   8   2p3/2  3/2  -2   3     -40.11483464        35185.778     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49638357       -29947.059    -1.000
   8   3s1/2  1/2  -1   3      -4.50027530        29950.971     1.000
                                                      3.913    -0.000

   8   3p3/2 -3/2  -2  14      -2.38895170        -4286.428    -1.000
   8   3p3/2 -1/2  -2   4      -2.39017245        -1373.708    -0.376
   8   3p1/2 -1/2   1   5      -2.46828112        -7622.165     0.376
   8   3p3/2  1/2  -2   4      -2.39143277         1492.777     0.288
   8   3p1/2  1/2   1   4      -2.46701515         7502.212    -0.288
   8   3p3/2  3/2  -2   3      -2.39273677         4287.313     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.537
                                      (S)            -5.562
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000397


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755193
                  INT       -0.0317755193     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000172213
                  INT       -0.0000172213     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003359
                  INT        0.0000003359     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358753872
                  INT       -0.0358753872     RAT   1.0000000000
 IT   2  spin     DNS        0.0000179015
                  INT        0.0000179015     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000167075
                  INT       -0.0000167075     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146354
                  INT       -0.0139146354     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006778551
                  INT       -0.0006778551     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000223929
                  INT        0.0000223929     RAT   1.0000000000
 IT   4  charge   DNS        0.0063981056
                  INT        0.0063981056     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012265511
                  INT       -0.0012265511     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000086512
                  INT        0.0000086512     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307439
                  INT       -0.0322307439     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000129568
                  INT       -0.0000129568     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002314
                  INT       -0.0000002314     RAT   0.9999999998
 IT   6  charge   DNS       -0.0443903399
                  INT       -0.0443903399     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001110121
                  INT       -0.0001110121     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000097406
                  INT        0.0000097406     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304582910
                  INT       -0.0304582910     RAT   1.0000000000
 IT   7  spin     DNS        0.0002203776
                  INT        0.0002203776     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000115397
                  INT       -0.0000115397     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100174321
                  INT       -0.0100174321     RAT   1.0000000000
 IT   8  spin     DNS        0.0016041149
                  INT        0.0016041149     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000414965
                  INT       -0.0000414965     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999634266
 <SCF>:     TOTDOSEF    33.2289640738  TOTDOSEFX   33.2289640738

 <CHRDNS>:  TOTNOS       8.9999634266  DQ          -0.0000365734
 <CHRDNS>:  TOTDOS      33.2289640738  TOTDOSX     33.2289640738


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003657 els.
 E_F CORRECTION      0.00000110
 NEW FERMI ENERGY    0.69801259


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.41 s     -0.01
  p    1.7313   1.5380    0.0016  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0040   0.0003  -0.00039 -0.00000    -0.00 cor   -0.01
  f    0.3844   0.0601    0.0011   0.0002  -0.00010  0.00000   -0.00
 sum   4.0083   2.9820    0.0067   0.0002  -0.00038 -0.00001    -0.41 v+c   -0.42
 E_band         1.28434614 [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    0.2141   0.5617   -0.0003  -0.0000   0.00000  0.00000    -0.29 s      0.08
  p    2.7862   0.6779   -0.0034   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9160   2.5988   -0.1146  -0.0010   0.00542 -0.00008    -0.01 cor    0.08
  f    0.4069   0.0669    0.0011   0.0002  -0.00009  0.00000   -0.00
 sum  19.3232   3.9054   -0.1172  -0.0009   0.00541 -0.00009    -0.31 v+c   -0.23
 E_band         2.19887598 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.23 s      1.42
  p    2.6329   0.7422   -0.0019  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6756   3.5891   -0.0944  -0.0131   0.00219  0.00022     0.11 cor    1.41
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9090   4.9989   -0.0955  -0.0134   0.00219  0.00022    -1.13 v+c    0.28
 E_band         2.84808206 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.76 s      4.09
  p    2.5871   0.7805   -0.0009  -0.0006   0.00008 -0.00000     0.01 ns    -0.02
  d   19.1421   4.6023    0.0835  -0.0393  -0.01340  0.00040     0.31 cor    4.07
  f    0.3761   0.0608    0.0010   0.0001  -0.00009  0.00000   -0.00
 sum  22.3157   6.0791    0.0835  -0.0402  -0.01341  0.00040    -2.44 v+c    1.63
 E_band         3.49026611 [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    0.2243   1.0450    0.0008   0.0002  -0.00000 -0.00000     0.50 s      0.00
  p    1.6942   1.5403    0.0023   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0023  -0.0004   0.00041  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum   4.2298   3.0006    0.0002  -0.0003   0.00040  0.00000     0.51 v+c    0.51
 E_band         1.27502148 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.17 s     -0.14
  p    2.5116   0.7053    0.0038  -0.0003  -0.00008  0.00001     0.01 ns     0.00
  d   13.7572   2.5937    0.0811   0.0007  -0.00328  0.00005     0.01 cor   -0.14
  f    0.4087   0.0678   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  16.9138   3.9231    0.0854   0.0003  -0.00329  0.00006     0.19 v+c    0.05
 E_band         2.17647015 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.29 s     -0.21
  p    2.3914   0.7663    0.0039  -0.0002  -0.00009  0.00001     0.01 ns     0.00
  d   18.0738   3.5866    0.1088   0.0041  -0.00358 -0.00007    -0.03 cor   -0.21
  f    0.3922   0.0647   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  21.0928   5.0153    0.1130   0.0037  -0.00359 -0.00006     0.26 v+c    0.06
 E_band         2.82226767 [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    0.2392   0.6275    0.0009   0.0006  -0.00000 -0.00000     3.51 s     -5.56
  p    2.3664   0.8006    0.0025   0.0006  -0.00007 -0.00000    -0.01 ns     0.02
  d   20.9566   4.6061   -0.0013   0.0539   0.02019 -0.00062    -0.46 cor   -5.54
  f    0.3767   0.0618   -0.0005  -0.0001   0.00007 -0.00000    0.00
 sum  23.9390   6.0960    0.0016   0.0549   0.02019 -0.00062     3.05 v+c   -2.49
 E_band         3.47088646 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0007           -0.00001
 E_band         4.89049473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981985506814727     
 <SCF>:   QEL    21.905360768113720     
 <SCF>:   QEL    22.998853974286924     
 <SCF>:   QEL    24.079078593356922     
 <SCF>:   QEL    13.000614755010446     
 <SCF>:   QEL    21.923123489658327     
 <SCF>:   QEL    23.015314281080283     
 <SCF>:   QEL    24.095984325938431     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00213
       2   721  22  21.90536  -0.09464  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00061   0.00061  -0.00000    2   0.00305  -0.00213
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01531   0.01531  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09598   0.09598  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885150

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.6566D-04     B =  8.5105D-05
     rms-error for type  2:  V =  4.2229D-04     B =  3.8053D-05
     rms-error for type  3:  V =  1.4555D-04     B =  3.3543D-04
     rms-error for type  4:  V =  2.5225D-04     B =  1.8377D-04
     rms-error for type  5:  V =  3.2007D-04     B =  6.5853D-05
     rms-error for type  6:  V =  1.5072D-04     B =  1.6787D-04
     rms-error for type  7:  V =  3.4851D-04     B =  4.2585D-04
     rms-error for type  8:  V =  2.3626D-04     B =  4.0502D-04
     iter.  40     average:  V =  4.2229D-04     B =  4.2585D-04

     execution time for last iteration        11.203 sec


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


 *******************************************************************************
  40 ERR 0.422E-03 0.426E-03 EF  0.69801  0.00000 D  33.229 M   0.0007  -0.0000
     ETOT      -3090.29885150    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392891     2     2    core     -
          Al     1  13   2  s  1/2      -6.754820     2     4    core     -
          Al     1  13   2  p  1/2      -3.997955
          Al     1  13   2  p  3/2      -3.965623     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630866     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142230     2     4    core     -
          Ti     2  22   2  p  1/2     -31.697993
          Ti     2  22   2  p  3/2     -31.274997     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378102     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693737
          Ti     2  22   3  p  3/2      -1.645591     6    18    core     -

          V      3  23   1  s  1/2    -392.038601     2     2    core     -
          V      3  23   2  s  1/2     -42.994266     2     4    core     -
          V      3  23   2  p  1/2     -36.118581
          V      3  23   2  p  3/2     -35.598291     6    10    core     -
          V      3  23   3  s  1/2      -3.940188     2    12    core     -
          V      3  23   3  p  1/2      -2.083706
          V      3  23   3  p  3/2      -2.022240     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208277     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053625     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741829
          Cr     4  24   2  p  3/2     -40.108238     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493070     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462611
          Cr     4  24   3  p  3/2      -2.385883     6    18    core     -

          Al     5  13   1  s  1/2    -109.402672     2     2    core     -
          Al     5  13   2  s  1/2      -6.762051     2     4    core     -
          Al     5  13   2  p  1/2      -4.005272
          Al     5  13   2  p  3/2      -3.972928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640828     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153055     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708724
          Ti     6  22   2  p  3/2     -31.285733     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386249     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701199
          Ti     6  22   3  p  3/2      -1.652984     6    18    core     -

          V      7  23   1  s  1/2    -392.048225     2     2    core     -
          V      7  23   2  s  1/2     -43.004155     2     4    core     -
          V      7  23   2  p  1/2     -36.128437
          V      7  23   2  p  3/2     -35.608148     6    10    core     -
          V      7  23   3  s  1/2      -3.948293     2    12    core     -
          V      7  23   3  p  1/2      -2.091339
          V      7  23   3  p  3/2      -2.029817     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214584     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059595     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747824
          Cr     8  24   2  p  3/2     -40.114231     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498329     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467606
          Cr     8  24   3  p  3/2      -2.390844     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39289200      -345272.402    -0.997
   1   1s1/2  1/2  -1   2    -109.39288978       345272.400     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75482065       -23341.022    -1.000
   1   2s1/2  1/2  -1   2      -6.75481842        23341.019     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96562449        -3544.810    -1.000
   1   2p3/2 -1/2  -2   4      -3.96562371        -1181.675    -0.333
   1   2p1/2 -1/2   1   5      -3.99795437        -6006.680     0.333
   1   2p3/2  1/2  -2   3      -3.96562293         1181.531     0.333
   1   2p1/2  1/2   1   3      -3.99795515         6006.823    -0.333
   1   2p3/2  3/2  -2   2      -3.96562215         3544.809     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    -355.63086662     -1761354.739    -0.992
   2   1s1/2  1/2  -1   1    -355.63086624      1761354.740     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14224183      -154129.007    -0.999
   2   2s1/2  1/2  -1   2     -38.14221788       154129.136     0.999
                                                      0.129    -0.000

   2   2p3/2 -3/2  -2  10     -31.27500700       -25846.188    -0.998
   2   2p3/2 -1/2  -2   3     -31.27500066        -8615.724    -0.333
   2   2p1/2 -1/2   1   5     -31.69799004       -45067.317     0.332
   2   2p3/2  1/2  -2   2     -31.27499433         8615.076     0.333
   2   2p1/2  1/2   1   2     -31.69799625        45067.943    -0.332
   2   2p3/2  3/2  -2   2     -31.27498799        25846.210     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37813587       -21231.616    -1.000
   2   3s1/2  1/2  -1   3      -3.37806904        21231.577     1.000
                                                     -0.039     0.000

   2   3p3/2 -3/2  -2  14      -1.64562307        -2968.790    -1.000
   2   3p3/2 -1/2  -2   3      -1.64560144         -990.720    -0.332
   2   3p1/2 -1/2   1   5      -1.69372634        -5190.105     0.332
   2   3p3/2  1/2  -2   3      -1.64557983          988.474     0.334
   2   3p1/2  1/2   1   3      -1.69374802         5192.361    -0.334
   2   3p3/2  3/2  -2   3      -1.64555825         2968.779     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          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    -392.03860190     -2023733.151    -0.991
   3   1s1/2  1/2  -1   1    -392.03860104      2023733.198     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.99445066      -180156.548    -0.998
   3   2s1/2  1/2  -1   3     -42.99408154       180158.587     0.998
                                                      2.040    -0.000

   3   2p3/2 -3/2  -2   9     -35.59843655       -30275.812    -0.998
   3   2p3/2 -1/2  -2   3     -35.59833979       -10096.715    -0.332
   3   2p1/2 -1/2   1   5     -36.11853411       -53008.732     0.331
   3   2p3/2  1/2  -2   3     -35.59824306        10087.282     0.333
   3   2p1/2  1/2   1   3     -36.11862881        53017.815    -0.332
   3   2p3/2  3/2  -2   3     -35.59814637        30276.157     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.94066627       -25395.573    -1.000
   3   3s1/2  1/2  -1   3      -3.93970910        25394.913     1.000
                                                     -0.659     0.000

   3   3p3/2 -3/2  -2  14      -2.02270752        -3601.081    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239247        -1216.081    -0.320
   3   3p1/2 -1/2   1   5      -2.08355307        -6309.310     0.319
   3   3p3/2  1/2  -2   3      -2.02208065         1185.271     0.347
   3   3p1/2  1/2   1   3      -2.08386586         6340.273    -0.346
   3   3p3/2  3/2  -2   3      -2.02177195         3600.925     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.420
                                      (S)             1.428
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000260

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20828084     -2312159.833    -0.990
   4   1s1/2  1/2  -1   2    -430.20827326      2312160.038     0.990
                                                      0.205    -0.000

   4   2s1/2 -1/2  -1   7     -48.05423931      -209105.294    -0.998
   4   2s1/2  1/2  -1   3     -48.05301038       209112.141     0.998
                                                      6.847    -0.000

   4   2p3/2 -3/2  -2   9     -40.10871930       -35185.884    -0.998
   4   2p3/2 -1/2  -2   3     -40.10839794       -11743.802    -0.331
   4   2p1/2 -1/2   1   5     -40.74167251       -61868.582     0.330
   4   2p3/2  1/2  -2   3     -40.10807690        11713.906     0.334
   4   2p1/2  1/2   1   3     -40.74198646        61897.304    -0.333
   4   2p3/2  3/2  -2   3     -40.10775618        35187.040     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49450915       -29944.649    -1.000
   4   3s1/2  1/2  -1   3      -4.49163114        29941.588     1.000
                                                     -3.061     0.000

   4   3p3/2 -3/2  -2  14      -2.38727983        -4285.651    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632541        -1474.710    -0.300
   4   3p1/2 -1/2   1   5      -2.46216598        -7517.209     0.300
   4   3p3/2  1/2  -2   4      -2.38539452         1386.836     0.365
   4   3p1/2  1/2   1   4      -2.46310127         7605.773    -0.365
   4   3p3/2  3/2  -2   3      -2.38448551         4284.960     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      3.973
                                      (S)             3.991
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000307

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40266856      -345273.901    -0.997
   5   1s1/2  1/2  -1   2    -109.40267460       345273.901     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76204808       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76205411        23346.383     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97292476        -3546.092    -1.000
   5   2p3/2 -1/2  -2   3      -3.97292712        -1181.814    -0.333
   5   2p1/2 -1/2   1   5      -4.00527351        -6009.119     0.333
   5   2p3/2  1/2  -2   2      -3.97292949         1182.247     0.333
   5   2p1/2  1/2   1   3      -4.00527115         6008.687    -0.333
   5   2p3/2  3/2  -2   2      -3.97293185         3546.092     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    -355.64082979     -1761354.030    -0.992
   6   1s1/2  1/2  -1   2    -355.64082637      1761354.043     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15303871      -154128.776    -0.999
   6   2s1/2  1/2  -1   2     -38.15307073       154128.582     0.999
                                                     -0.194     0.000

   6   2p3/2 -3/2  -2  10     -31.28572093       -25845.996    -0.998
   6   2p3/2 -1/2  -2   4     -31.28572887        -8614.920    -0.333
   6   2p1/2 -1/2   1   5     -31.70872792       -45067.624     0.332
   6   2p3/2  1/2  -2   2     -31.28573680         8615.732     0.333
   6   2p1/2  1/2   1   2     -31.70872017        45066.846    -0.332
   6   2p3/2  3/2  -2   2     -31.28574474        25845.962     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38620319       -21246.190    -1.000
   6   3s1/2  1/2  -1   3      -3.38629442        21246.246     1.000
                                                      0.056    -0.000

   6   3p3/2 -3/2  -2  14      -1.65294037        -2972.132    -1.000
   6   3p3/2 -1/2  -2   3      -1.65296955         -989.200    -0.335
   6   3p1/2 -1/2   1   5      -1.70121369        -5198.482     0.335
   6   3p3/2  1/2  -2   3      -1.65299876          992.235     0.332
   6   3p1/2  1/2   1   3      -1.70118437         5195.429    -0.331
   6   3p3/2  3/2  -2   3      -1.65302801         2972.150     1.000
                                                      0.000    -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: -0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04822484     -2023733.264    -0.991
   7   1s1/2  1/2  -1   1    -392.04822423      2023733.266     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00412974      -180157.775    -0.998
   7   2s1/2  1/2  -1   2     -43.00418019       180157.498     0.998
                                                     -0.276     0.000

   7   2p3/2 -3/2  -2   9     -35.60812813       -30275.954    -0.998
   7   2p3/2 -1/2  -2   4     -35.60814123       -10091.338    -0.333
   7   2p1/2 -1/2   1   5     -36.12844291       -53013.790     0.332
   7   2p3/2  1/2  -2   3     -35.60815433        10092.615     0.333
   7   2p1/2  1/2   1   2     -36.12843009        53012.561    -0.332
   7   2p3/2  3/2  -2   2     -35.60816743        30275.906     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822828       -25406.357    -1.000
   7   3s1/2  1/2  -1   3      -3.94835682        25406.445     1.000
                                                      0.087    -0.000

   7   3p3/2 -3/2  -2  14      -2.02975452        -3603.697    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979602        -1199.190    -0.335
   7   3p1/2 -1/2   1   5      -2.09135969        -6331.795     0.335
   7   3p3/2  1/2  -2   3      -2.02983758         1203.295     0.331
   7   3p1/2  1/2   1   3      -2.09131798         6327.665    -0.331
   7   3p3/2  3/2  -2   3      -2.02987920         3603.721     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.187
                                      (S)            -0.188
  *********************************************************


          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    -430.21458015     -2312161.146    -0.990
   8   1s1/2  1/2  -1   2    -430.21458879      2312160.876     0.990
                                                     -0.270     0.000

   8   2s1/2 -1/2  -1   7     -48.05875676      -209113.856    -0.998
   8   2s1/2  1/2  -1   3     -48.06043391       209104.527     0.998
                                                     -9.330     0.000

   8   2p3/2 -3/2  -2   9     -40.11357358       -35187.366    -0.998
   8   2p3/2 -1/2  -2   3     -40.11401095       -11708.530    -0.334
   8   2p1/2 -1/2   1   5     -40.74803910       -61902.710     0.333
   8   2p3/2  1/2  -2   3     -40.11444890        11749.313     0.331
   8   2p1/2  1/2   1   3     -40.74761083        61863.528    -0.330
   8   2p3/2  3/2  -2   3     -40.11488745        35185.790     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49635817       -29947.068    -1.000
   8   3s1/2  1/2  -1   3      -4.50029975        29951.041     1.000
                                                      3.974    -0.000

   8   3p3/2 -3/2  -2  14      -2.38892697        -4286.428    -1.000
   8   3p3/2 -1/2  -2   4      -2.39016273        -1373.061    -0.377
   8   3p1/2 -1/2   1   5      -2.46828972        -7622.835     0.376
   8   3p3/2  1/2  -2   4      -2.39143905         1493.648     0.288
   8   3p1/2  1/2   1   4      -2.46700766         7501.350    -0.287
   8   3p3/2  3/2  -2   3      -2.39276020         4287.327     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.601
                                      (S)            -5.626
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000401


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755474
                  INT       -0.0317755474     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000179998
                  INT       -0.0000179998     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003403
                  INT        0.0000003403     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358756176
                  INT       -0.0358756176     RAT   1.0000000000
 IT   2  spin     DNS        0.0000136830
                  INT        0.0000136830     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170268
                  INT       -0.0000170268     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146969
                  INT       -0.0139146969     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006834174
                  INT       -0.0006834174     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000221582
                  INT        0.0000221582     RAT   1.0000000000
 IT   4  charge   DNS        0.0063982913
                  INT        0.0063982913     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012181462
                  INT       -0.0012181462     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000086292
                  INT        0.0000086292     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307770
                  INT       -0.0322307770     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136026
                  INT       -0.0000136026     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002472
                  INT       -0.0000002472     RAT   0.9999999997
 IT   6  charge   DNS       -0.0443902230
                  INT       -0.0443902230     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001156841
                  INT       -0.0001156841     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000094577
                  INT        0.0000094577     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304580521
                  INT       -0.0304580521     RAT   1.0000000000
 IT   7  spin     DNS        0.0002097719
                  INT        0.0002097719     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000115578
                  INT       -0.0000115578     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100178004
                  INT       -0.0100178004     RAT   1.0000000000
 IT   8  spin     DNS        0.0016066520
                  INT        0.0016066520     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000418655
                  INT       -0.0000418655     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999676457
 <SCF>:     TOTDOSEF    33.2288938337  TOTDOSEFX   33.2288938337

 <CHRDNS>:  TOTNOS       8.9999676457  DQ          -0.0000323543
 <CHRDNS>:  TOTDOS      33.2288938337  TOTDOSX     33.2288938337


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003235 els.
 E_F CORRECTION      0.00000097
 NEW FERMI ENERGY    0.69801356


  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    0.1756   1.0498    0.0000  -0.0001  -0.00000  0.00000    -0.41 s     -0.01
  p    1.7313   1.5380    0.0015  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0040   0.0003  -0.00041 -0.00000    -0.00 cor   -0.01
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0066   0.0002  -0.00039 -0.00001    -0.42 v+c   -0.43
 E_band         1.28434954 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.31 s      0.09
  p    2.7862   0.6779   -0.0037   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.1149  -0.0011   0.00545 -0.00008    -0.01 cor    0.09
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3233   3.9054   -0.1178  -0.0010   0.00544 -0.00009    -0.33 v+c   -0.24
 E_band         2.19887944 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.25 s      1.43
  p    2.6329   0.7423   -0.0021  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6755   3.5891   -0.0942  -0.0132   0.00225  0.00022     0.11 cor    1.42
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9090   4.9989   -0.0955  -0.0135   0.00224  0.00022    -1.15 v+c    0.27
 E_band         2.84808654 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.72 s      3.99
  p    2.5870   0.7805   -0.0011  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1422   4.6023    0.0806  -0.0385  -0.01298  0.00039     0.31 cor    3.97
  f    0.3761   0.0608    0.0010   0.0001  -0.00009  0.00000   -0.00
 sum  22.3157   6.0791    0.0804  -0.0394  -0.01298  0.00039    -2.41 v+c    1.56
 E_band         3.49027059 [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    0.2243   1.0450    0.0008   0.0002  -0.00000 -0.00000     0.49 s      0.00
  p    1.6942   1.5403    0.0023   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00039  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum   4.2298   3.0006    0.0001  -0.0003   0.00038  0.00000     0.50 v+c    0.50
 E_band         1.27502435 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.14 s     -0.12
  p    2.5116   0.7053    0.0036  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7572   2.5937    0.0800   0.0006  -0.00322  0.00005     0.01 cor   -0.12
  f    0.4087   0.0678   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  16.9138   3.9231    0.0840   0.0002  -0.00323  0.00006     0.16 v+c    0.04
 E_band         2.17647421 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.26 s     -0.19
  p    2.3914   0.7663    0.0036  -0.0002  -0.00008  0.00001     0.01 ns     0.00
  d   18.0737   3.5866    0.1080   0.0039  -0.00352 -0.00006    -0.03 cor   -0.19
  f    0.3922   0.0647   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  21.0926   5.0153    0.1120   0.0035  -0.00353 -0.00006     0.24 v+c    0.05
 E_band         2.82227417 [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    0.2392   0.6275    0.0009   0.0006  -0.00000 -0.00000     3.53 s     -5.63
  p    2.3664   0.8006    0.0023   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9565   4.6061   -0.0023   0.0544   0.02049 -0.00063    -0.46 cor   -5.60
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9388   6.0960    0.0004   0.0555   0.02050 -0.00063     3.06 v+c   -2.54
 E_band         3.47088418 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2289   9.0000             0.0009           -0.00002
 E_band         4.89050164 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981988904755568     
 <SCF>:   QEL    21.905358977581013     
 <SCF>:   QEL    22.998854993021066     
 <SCF>:   QEL    24.079077076086435     
 <SCF>:   QEL    13.000615940145764     
 <SCF>:   QEL    21.923123801099226     
 <SCF>:   QEL    23.015320300719843     
 <SCF>:   QEL    24.095973872232257     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00304   0.00213
       2   721  22  21.90536  -0.09464   0.00000    1  -0.00304   0.00213
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00304   0.00213
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00304   0.00213
       5   721  13  13.00062   0.00062  -0.00000    2   0.00304  -0.00213
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00304  -0.00213
       7   721  23  23.01532   0.01532   0.00000    2   0.00304  -0.00213
       8   721  24  24.09597   0.09597  -0.00000    2   0.00304  -0.00213

     total energy       -3090.29885147

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.4472D-04     B =  7.7514D-05
     rms-error for type  2:  V =  3.4913D-04     B =  3.9363D-05
     rms-error for type  3:  V =  1.3282D-04     B =  3.3541D-04
     rms-error for type  4:  V =  2.3092D-04     B =  1.6384D-04
     rms-error for type  5:  V =  3.0612D-04     B =  6.0574D-05
     rms-error for type  6:  V =  1.3400D-04     B =  1.5209D-04
     rms-error for type  7:  V =  2.5662D-04     B =  4.2500D-04
     rms-error for type  8:  V =  1.5008D-04     B =  4.0929D-04
     iter.  41     average:  V =  3.4913D-04     B =  4.2500D-04

     execution time for last iteration        11.129 sec


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


 *******************************************************************************
  41 ERR 0.349E-03 0.425E-03 EF  0.69801  0.00000 D  33.229 M   0.0009  -0.0000
     ETOT      -3090.29885147    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392900     2     2    core     -
          Al     1  13   2  s  1/2      -6.754821     2     4    core     -
          Al     1  13   2  p  1/2      -3.997956
          Al     1  13   2  p  3/2      -3.965625     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630900     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142249     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698014
          Ti     2  22   2  p  3/2     -31.275018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378106     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693741
          Ti     2  22   3  p  3/2      -1.645594     6    18    core     -

          V      3  23   1  s  1/2    -392.038628     2     2    core     -
          V      3  23   2  s  1/2     -42.994280     2     4    core     -
          V      3  23   2  p  1/2     -36.118597
          V      3  23   2  p  3/2     -35.598307     6    10    core     -
          V      3  23   3  s  1/2      -3.940190     2    12    core     -
          V      3  23   3  p  1/2      -2.083708
          V      3  23   3  p  3/2      -2.022242     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208320     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053647     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741854
          Cr     4  24   2  p  3/2     -40.108262     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493072     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462613
          Cr     4  24   3  p  3/2      -2.385885     6    18    core     -

          Al     5  13   1  s  1/2    -109.402678     2     2    core     -
          Al     5  13   2  s  1/2      -6.762052     2     4    core     -
          Al     5  13   2  p  1/2      -4.005273
          Al     5  13   2  p  3/2      -3.972929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640856     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153069     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708740
          Ti     6  22   2  p  3/2     -31.285749     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386252     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701202
          Ti     6  22   3  p  3/2      -1.652987     6    18    core     -

          V      7  23   1  s  1/2    -392.048248     2     2    core     -
          V      7  23   2  s  1/2     -43.004167     2     4    core     -
          V      7  23   2  p  1/2     -36.128450
          V      7  23   2  p  3/2     -35.608161     6    10    core     -
          V      7  23   3  s  1/2      -3.948295     2    12    core     -
          V      7  23   3  p  1/2      -2.091341
          V      7  23   3  p  3/2      -2.029819     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214629     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059618     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747850
          Cr     8  24   2  p  3/2     -40.114256     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498331     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467608
          Cr     8  24   3  p  3/2      -2.390845     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39290089      -345272.412    -0.997
   1   1s1/2  1/2  -1   2    -109.39289858       345272.410     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75482217       -23341.025    -1.000
   1   2s1/2  1/2  -1   2      -6.75481983        23341.021     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96562622        -3544.811    -1.000
   1   2p3/2 -1/2  -2   4      -3.96562540        -1181.679    -0.333
   1   2p1/2 -1/2   1   5      -3.99795603        -6006.677     0.333
   1   2p3/2  1/2  -2   3      -3.96562458         1181.528     0.333
   1   2p1/2  1/2   1   3      -3.99795685         6006.829    -0.333
   1   2p3/2  3/2  -2   2      -3.96562376         3544.810     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    -355.63090030     -1761354.758    -0.992
   2   1s1/2  1/2  -1   1    -355.63089995      1761354.759     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14226070      -154129.039    -0.999
   2   2s1/2  1/2  -1   2     -38.14223662       154129.169     0.999
                                                      0.129    -0.000

   2   2p3/2 -3/2  -2  10     -31.27502758       -25846.195    -0.998
   2   2p3/2 -1/2  -2   3     -31.27502121        -8615.728    -0.333
   2   2p1/2 -1/2   1   5     -31.69801067       -45067.327     0.332
   2   2p3/2  1/2  -2   2     -31.27501484         8615.076     0.333
   2   2p1/2  1/2   1   2     -31.69801692        45067.957    -0.332
   2   2p3/2  3/2  -2   2     -31.27500847        25846.218     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37814009       -21231.638    -1.000
   2   3s1/2  1/2  -1   3      -3.37807284        21231.599     1.000
                                                     -0.039     0.000

   2   3p3/2 -3/2  -2  14      -1.64562674        -2968.794    -1.000
   2   3p3/2 -1/2  -2   3      -1.64560498         -990.728    -0.332
   2   3p1/2 -1/2   1   5      -1.69372982        -5190.106     0.332
   2   3p3/2  1/2  -2   3      -1.64558324          988.469     0.334
   2   3p1/2  1/2   1   3      -1.69375163         5192.375    -0.334
   2   3p3/2  3/2  -2   3      -1.64556152         2968.783     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.091
  *********************************************************


          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    -392.03862801     -2023733.167    -0.991
   3   1s1/2  1/2  -1   1    -392.03862715      2023733.214     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.99446389      -180156.581    -0.998
   3   2s1/2  1/2  -1   3     -42.99409669       180158.610     0.998
                                                      2.029    -0.000

   3   2p3/2 -3/2  -2   9     -35.59845141       -30275.819    -0.998
   3   2p3/2 -1/2  -2   3     -35.59835515       -10096.693    -0.332
   3   2p1/2 -1/2   1   5     -36.11855008       -53008.766     0.331
   3   2p3/2  1/2  -2   3     -35.59825893        10087.308     0.333
   3   2p1/2  1/2   1   3     -36.11864429        53017.802    -0.332
   3   2p3/2  3/2  -2   3     -35.59816274        30276.162     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.94066618       -25395.586    -1.000
   3   3s1/2  1/2  -1   3      -3.93971398        25394.931     1.000
                                                     -0.656     0.000

   3   3p3/2 -3/2  -2  14      -2.02270722        -3601.084    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239383        -1215.999    -0.320
   3   3p1/2 -1/2   1   5      -2.08355603        -6309.399     0.319
   3   3p3/2  1/2  -2   3      -2.02208362         1185.349     0.347
   3   3p1/2  1/2   1   3      -2.08386720         6340.201    -0.346
   3   3p3/2  3/2  -2   3      -2.02177651         3600.929     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.413
                                      (S)             1.420
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000259

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20832397     -2312159.862    -0.990
   4   1s1/2  1/2  -1   2    -430.20831640      2312160.066     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05425946      -209105.356    -0.998
   4   2s1/2  1/2  -1   3     -48.05303386       209112.184     0.998
                                                      6.828    -0.000

   4   2p3/2 -3/2  -2   9     -40.10874249       -35185.897    -0.998
   4   2p3/2 -1/2  -2   3     -40.10842200       -11743.765    -0.331
   4   2p1/2 -1/2   1   5     -40.74169764       -61868.641     0.330
   4   2p3/2  1/2  -2   3     -40.10810182        11713.950     0.334
   4   2p1/2  1/2   1   3     -40.74201074        61897.285    -0.333
   4   2p3/2  3/2  -2   3     -40.10778196        35187.049     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49450757       -29944.664    -1.000
   4   3s1/2  1/2  -1   3      -4.49163705        29941.615     1.000
                                                     -3.049     0.000

   4   3p3/2 -3/2  -2  14      -2.38727822        -4285.653    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632630        -1474.587    -0.300
   4   3p1/2 -1/2   1   5      -2.46216911        -7517.342     0.300
   4   3p3/2  1/2  -2   4      -2.38539779         1386.939     0.365
   4   3p1/2  1/2   1   4      -2.46310200         7605.679    -0.365
   4   3p3/2  3/2  -2   3      -2.38449105         4284.965     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      3.966
                                      (S)             3.983
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000306

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40267493      -345273.910    -0.997
   5   1s1/2  1/2  -1   2    -109.40268087       345273.910     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76204903       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76205495        23346.384     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97292580        -3546.093    -1.000
   5   2p3/2 -1/2  -2   3      -3.97292812        -1181.818    -0.333
   5   2p1/2 -1/2   1   5      -4.00527447        -6009.116     0.333
   5   2p3/2  1/2  -2   2      -3.97293043         1182.243     0.333
   5   2p1/2  1/2   1   3      -4.00527215         6008.691    -0.333
   5   2p3/2  3/2  -2   2      -3.97293275         3546.093     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    -355.64085738     -1761354.047    -0.992
   6   1s1/2  1/2  -1   2    -355.64085399      1761354.061     0.992
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   8     -38.15305339      -154128.802    -0.999
   6   2s1/2  1/2  -1   2     -38.15308466       154128.612     0.999
                                                     -0.190     0.000

   6   2p3/2 -3/2  -2  10     -31.28573703       -25846.001    -0.998
   6   2p3/2 -1/2  -2   3     -31.28574478        -8614.932    -0.333
   6   2p1/2 -1/2   1   5     -31.70874374       -45067.625     0.332
   6   2p3/2  1/2  -2   2     -31.28575252         8615.724     0.333
   6   2p1/2  1/2   1   2     -31.70873619        45066.866    -0.332
   6   2p3/2  3/2  -2   2     -31.28576026        25845.969     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38620738       -21246.204    -1.000
   6   3s1/2  1/2  -1   3      -3.38629638        21246.259     1.000
                                                      0.055    -0.000

   6   3p3/2 -3/2  -2  14      -1.65294421        -2972.135    -1.000
   6   3p3/2 -1/2  -2   3      -1.65297266         -989.239    -0.335
   6   3p1/2 -1/2   1   5      -1.70121613        -5198.449     0.335
   6   3p3/2  1/2  -2   3      -1.65300115          992.198     0.332
   6   3p1/2  1/2   1   3      -1.70118753         5195.472    -0.332
   6   3p3/2  3/2  -2   3      -1.65302966         2972.153     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.120
                                      (S)            -0.121
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04824808     -2023733.281    -0.991
   7   1s1/2  1/2  -1   1    -392.04824747      2023733.282     0.991
                                                      0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00414038      -180157.807    -0.998
   7   2s1/2  1/2  -1   2     -43.00419326       180157.517     0.998
                                                     -0.290     0.000

   7   2p3/2 -3/2  -2   9     -35.60814036       -30275.960    -0.998
   7   2p3/2 -1/2  -2   4     -35.60815409       -10091.309    -0.333
   7   2p1/2 -1/2   1   5     -36.12845651       -53013.830     0.332
   7   2p3/2  1/2  -2   3     -35.60816782        10092.648     0.333
   7   2p1/2  1/2   1   2     -36.12844307        53012.541    -0.332
   7   2p3/2  3/2  -2   2     -35.60818155        30275.911     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822741       -25406.364    -1.000
   7   3s1/2  1/2  -1   3      -3.94836223        25406.457     1.000
                                                      0.092    -0.000

   7   3p3/2 -3/2  -2  14      -2.02975359        -3603.698    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979713        -1199.090    -0.335
   7   3p1/2 -1/2   1   5      -2.09136289        -6331.899     0.335
   7   3p3/2  1/2  -2   3      -2.02984074         1203.397     0.331
   7   3p1/2  1/2   1   3      -2.09131913         6327.567    -0.331
   7   3p3/2  3/2  -2   3      -2.02988440         3603.724     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: -0.00000019

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21462483     -2312161.175    -0.990
   8   1s1/2  1/2  -1   2    -430.21463346      2312160.906     0.990
                                                     -0.269     0.000

   8   2s1/2 -1/2  -1   7     -48.05877993      -209113.906    -0.998
   8   2s1/2  1/2  -1   3     -48.06045520       209104.587     0.998
                                                     -9.320     0.000

   8   2p3/2 -3/2  -2   9     -40.11359934       -35187.377    -0.998
   8   2p3/2 -1/2  -2   3     -40.11403622       -11708.557    -0.334
   8   2p1/2 -1/2   1   5     -40.74806413       -61902.709     0.333
   8   2p3/2  1/2  -2   3     -40.11447369        11749.294     0.331
   8   2p1/2  1/2   1   3     -40.74763633        61863.570    -0.330
   8   2p3/2  3/2  -2   3     -40.11491175        35185.803     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49636242       -29947.089    -1.000
   8   3s1/2  1/2  -1   3      -4.50029936        29951.062     1.000
                                                      3.973    -0.000

   8   3p3/2 -3/2  -2  14      -2.38893102        -4286.433    -1.000
   8   3p3/2 -1/2  -2   4      -2.39016534        -1373.125    -0.376
   8   3p1/2 -1/2   1   5      -2.46829066        -7622.780     0.376
   8   3p3/2  1/2  -2   4      -2.39144012         1493.566     0.288
   8   3p1/2  1/2   1   4      -2.46701014         7501.441    -0.288
   8   3p3/2  3/2  -2   3      -2.39275962         4287.331     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.592
                                      (S)            -5.616
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000400


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757160
                  INT       -0.0317757160     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000180260
                  INT       -0.0000180260     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003434
                  INT        0.0000003434     RAT   1.0000000002
 IT   2  charge   DNS       -0.0358741106
                  INT       -0.0358741106     RAT   1.0000000000
 IT   2  spin     DNS        0.0000135936
                  INT        0.0000135936     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170350
                  INT       -0.0000170350     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139138655
                  INT       -0.0139138655     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006818323
                  INT       -0.0006818323     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000220477
                  INT        0.0000220477     RAT   1.0000000000
 IT   4  charge   DNS        0.0063979757
                  INT        0.0063979757     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012163812
                  INT       -0.0012163812     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000085789
                  INT        0.0000085789     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322308554
                  INT       -0.0322308554     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136137
                  INT       -0.0000136137     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002444
                  INT       -0.0000002444     RAT   1.0000000002
 IT   6  charge   DNS       -0.0443897499
                  INT       -0.0443897499     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001159029
                  INT       -0.0001159029     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000094345
                  INT        0.0000094345     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304577021
                  INT       -0.0304577021     RAT   1.0000000000
 IT   7  spin     DNS        0.0002104220
                  INT        0.0002104220     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000116521
                  INT       -0.0000116521     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100184486
                  INT       -0.0100184486     RAT   1.0000000000
 IT   8  spin     DNS        0.0016035928
                  INT        0.0016035928     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000418446
                  INT       -0.0000418446     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000310984
 <SCF>:     TOTDOSEF    33.2283677632  TOTDOSEFX   33.2283677632

 <CHRDNS>:  TOTNOS       9.0000310984  DQ           0.0000310984
 <CHRDNS>:  TOTDOS      33.2283677632  TOTDOSX     33.2283677632


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003110 els.
 E_F CORRECTION     -0.00000094
 NEW FERMI ENERGY    0.69801263


  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    0.1756   1.0498    0.0000  -0.0001  -0.00000  0.00000    -0.42 s     -0.01
  p    1.7312   1.5380    0.0015  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0040   0.0003  -0.00041 -0.00000    -0.00 cor   -0.01
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0065   0.0002  -0.00039 -0.00001    -0.42 v+c   -0.43
 E_band         1.28434652 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.31 s      0.09
  p    2.7862   0.6779   -0.0037   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9159   2.5988   -0.1148  -0.0011   0.00545 -0.00008    -0.01 cor    0.09
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3230   3.9054   -0.1177  -0.0010   0.00543 -0.00009    -0.34 v+c   -0.25
 E_band         2.19887934 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.25 s      1.42
  p    2.6328   0.7422   -0.0022  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0942  -0.0131   0.00225  0.00022     0.11 cor    1.41
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9085   4.9989   -0.0956  -0.0134   0.00225  0.00021    -1.15 v+c    0.26
 E_band         2.84808343 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.72 s      3.98
  p    2.5870   0.7805   -0.0011  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1418   4.6023    0.0804  -0.0384  -0.01295  0.00039     0.31 cor    3.97
  f    0.3761   0.0608    0.0010   0.0001  -0.00009  0.00000   -0.00
 sum  22.3152   6.0791    0.0801  -0.0393  -0.01295  0.00038    -2.41 v+c    1.56
 E_band         3.49026576 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.49 s      0.00
  p    1.6942   1.5403    0.0023   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00039  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum   4.2297   3.0006    0.0000  -0.0003   0.00038  0.00000     0.49 v+c    0.50
 E_band         1.27502099 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.14 s     -0.12
  p    2.5115   0.7053    0.0036  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7571   2.5937    0.0797   0.0006  -0.00321  0.00005     0.01 cor   -0.12
  f    0.4087   0.0678   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  16.9136   3.9231    0.0837   0.0002  -0.00322  0.00006     0.16 v+c    0.04
 E_band         2.17647304 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.27 s     -0.20
  p    2.3913   0.7663    0.0036  -0.0002  -0.00008  0.00001     0.01 ns     0.00
  d   18.0735   3.5867    0.1077   0.0039  -0.00350 -0.00007    -0.03 cor   -0.20
  f    0.3922   0.0647   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  21.0923   5.0153    0.1117   0.0036  -0.00352 -0.00006     0.24 v+c    0.05
 E_band         2.82227616 [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    0.2392   0.6275    0.0009   0.0006  -0.00000 -0.00000     3.52 s     -5.62
  p    2.3664   0.8006    0.0022   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9563   4.6061   -0.0023   0.0543   0.02047 -0.00062    -0.46 cor   -5.59
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9386   6.0960    0.0003   0.0554   0.02047 -0.00063     3.05 v+c   -2.54
 E_band         3.47087433 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2284   9.0000             0.0009           -0.00002
 E_band         4.89049585 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981986598887014     
 <SCF>:   QEL    21.905362491971488     
 <SCF>:   QEL    22.998855372167142     
 <SCF>:   QEL    24.079076219809618     
 <SCF>:   QEL    13.000612345100556     
 <SCF>:   QEL    21.923126119922596     
 <SCF>:   QEL    23.015330358321062     
 <SCF>:   QEL    24.095963371701671     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00304   0.00213
       2   721  22  21.90536  -0.09464  -0.00000    1  -0.00304   0.00213
       3   721  23  22.99886  -0.00114   0.00000    1  -0.00304   0.00213
       4   721  24  24.07908   0.07908   0.00000    1  -0.00304   0.00213
       5   721  13  13.00061   0.00061   0.00000    2   0.00304  -0.00213
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00304  -0.00213
       7   721  23  23.01533   0.01533   0.00000    2   0.00304  -0.00213
       8   721  24  24.09596   0.09596   0.00000    2   0.00304  -0.00213

     total energy       -3090.29885147

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.3804D-04     B =  7.4934D-05
     rms-error for type  2:  V =  3.7963D-04     B =  3.7061D-05
     rms-error for type  3:  V =  1.3183D-04     B =  3.2881D-04
     rms-error for type  4:  V =  2.2573D-04     B =  1.6310D-04
     rms-error for type  5:  V =  2.7927D-04     B =  5.8405D-05
     rms-error for type  6:  V =  1.5033D-04     B =  1.4849D-04
     rms-error for type  7:  V =  1.4800D-04     B =  4.1558D-04
     rms-error for type  8:  V =  1.5113D-04     B =  4.0123D-04
     iter.  42     average:  V =  3.7963D-04     B =  4.1558D-04

     execution time for last iteration        11.089 sec


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


 *******************************************************************************
  42 ERR 0.380E-03 0.416E-03 EF  0.69801 -0.00000 D  33.228 M   0.0009  -0.0000
     ETOT      -3090.29885147    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392913     2     2    core     -
          Al     1  13   2  s  1/2      -6.754823     2     4    core     -
          Al     1  13   2  p  1/2      -3.997959
          Al     1  13   2  p  3/2      -3.965628     6    10    core     -

          Ti     2  22   1  s  1/2    -355.630947     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142274     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698042
          Ti     2  22   2  p  3/2     -31.275046     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378111     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693745
          Ti     2  22   3  p  3/2      -1.645598     6    18    core     -

          V      3  23   1  s  1/2    -392.038664     2     2    core     -
          V      3  23   2  s  1/2     -42.994300     2     4    core     -
          V      3  23   2  p  1/2     -36.118619
          V      3  23   2  p  3/2     -35.598329     6    10    core     -
          V      3  23   3  s  1/2      -3.940193     2    12    core     -
          V      3  23   3  p  1/2      -2.083711
          V      3  23   3  p  3/2      -2.022245     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208382     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053678     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741889
          Cr     4  24   2  p  3/2     -40.108297     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493075     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462616
          Cr     4  24   3  p  3/2      -2.385887     6    18    core     -

          Al     5  13   1  s  1/2    -109.402687     2     2    core     -
          Al     5  13   2  s  1/2      -6.762054     2     4    core     -
          Al     5  13   2  p  1/2      -4.005275
          Al     5  13   2  p  3/2      -3.972931     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640895     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153089     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708762
          Ti     6  22   2  p  3/2     -31.285771     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386256     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701205
          Ti     6  22   3  p  3/2      -1.652990     6    18    core     -

          V      7  23   1  s  1/2    -392.048279     2     2    core     -
          V      7  23   2  s  1/2     -43.004182     2     4    core     -
          V      7  23   2  p  1/2     -36.128467
          V      7  23   2  p  3/2     -35.608178     6    10    core     -
          V      7  23   3  s  1/2      -3.948297     2    12    core     -
          V      7  23   3  p  1/2      -2.091343
          V      7  23   3  p  3/2      -2.029821     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214694     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059650     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747887
          Cr     8  24   2  p  3/2     -40.114292     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498334     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467611
          Cr     8  24   3  p  3/2      -2.390849     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39291393      -345272.426    -0.997
   1   1s1/2  1/2  -1   2    -109.39291149       345272.425     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75482450       -23341.029    -1.000
   1   2s1/2  1/2  -1   2      -6.75482201        23341.025     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96562888        -3544.812    -1.000
   1   2p3/2 -1/2  -2   4      -3.96562799        -1181.685    -0.333
   1   2p1/2 -1/2   1   5      -3.99795857        -6006.674     0.333
   1   2p3/2  1/2  -2   3      -3.96562710         1181.523     0.333
   1   2p1/2  1/2   1   3      -3.99795946         6006.837    -0.333
   1   2p3/2  3/2  -2   2      -3.96562622         3544.811     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    -355.63094747     -1761354.786    -0.992
   2   1s1/2  1/2  -1   1    -355.63094715      1761354.787     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14228665      -154129.085    -0.999
   2   2s1/2  1/2  -1   2     -38.14226235       154129.216     0.999
                                                      0.131    -0.000

   2   2p3/2 -3/2  -2  10     -31.27505596       -25846.206    -0.998
   2   2p3/2 -1/2  -2   3     -31.27504954        -8615.734    -0.333
   2   2p1/2 -1/2   1   5     -31.69803914       -45067.342     0.332
   2   2p3/2  1/2  -2   2     -31.27504312         8615.077     0.333
   2   2p1/2  1/2   1   2     -31.69804544        45067.977    -0.332
   2   2p3/2  3/2  -2   2     -31.27503670        25846.228     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37814532       -21231.668    -1.000
   2   3s1/2  1/2  -1   3      -3.37807745        21231.628     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.64563122        -2968.801    -1.000
   2   3p3/2 -1/2  -2   3      -1.64560926         -990.740    -0.332
   2   3p1/2 -1/2   1   5      -1.69373401        -5190.106     0.332
   2   3p3/2  1/2  -2   3      -1.64558732          988.461     0.334
   2   3p1/2  1/2   1   3      -1.69375602         5192.396    -0.334
   2   3p3/2  3/2  -2   3      -1.64556540         2968.789     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          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    -392.03866489     -2023733.191    -0.991
   3   1s1/2  1/2  -1   1    -392.03866404      2023733.238     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.99448220      -180156.629    -0.998
   3   2s1/2  1/2  -1   3     -42.99411792       180158.642     0.998
                                                      2.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59847207       -30275.829    -0.998
   3   2p3/2 -1/2  -2   3     -35.59837657       -10096.658    -0.332
   3   2p1/2 -1/2   1   5     -36.11857242       -53008.817     0.331
   3   2p3/2  1/2  -2   3     -35.59828111        10087.349     0.333
   3   2p1/2  1/2   1   3     -36.11866589        53017.781    -0.332
   3   2p3/2  3/2  -2   3     -35.59818569        30276.169     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94066539       -25395.605    -1.000
   3   3s1/2  1/2  -1   3      -3.93972076        25394.955     1.000
                                                     -0.650     0.000

   3   3p3/2 -3/2  -2  14      -2.02270616        -3601.087    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239528        -1215.873    -0.320
   3   3p1/2 -1/2   1   5      -2.08355993        -6309.535     0.320
   3   3p3/2  1/2  -2   3      -2.02208754         1185.467     0.346
   3   3p1/2  1/2   1   3      -2.08386863         6340.091    -0.346
   3   3p3/2  3/2  -2   3      -2.02178285         3600.934     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.402
                                      (S)             1.409
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000256

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20838556     -2312159.902    -0.990
   4   1s1/2  1/2  -1   2    -430.20837801      2312160.106     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05428779      -209105.446    -0.998
   4   2s1/2  1/2  -1   3     -48.05306728       209112.245     0.998
                                                      6.799    -0.000

   4   2p3/2 -3/2  -2   9     -40.10877522       -35185.916    -0.998
   4   2p3/2 -1/2  -2   3     -40.10845606       -11743.708    -0.331
   4   2p1/2 -1/2   1   5     -40.74173334       -61868.728     0.330
   4   2p3/2  1/2  -2   3     -40.10813722        11714.017     0.334
   4   2p1/2  1/2   1   3     -40.74204514        61897.254    -0.333
   4   2p3/2  3/2  -2   3     -40.10781868        35187.063     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49450455       -29944.685    -1.000
   4   3s1/2  1/2  -1   3      -4.49164551        29941.654     1.000
                                                     -3.031     0.000

   4   3p3/2 -3/2  -2  14      -2.38727520        -4285.657    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632712        -1474.398    -0.300
   4   3p1/2 -1/2   1   5      -2.46217335        -7517.546     0.300
   4   3p3/2  1/2  -2   4      -2.38540226         1387.095     0.365
   4   3p1/2  1/2   1   4      -2.46310256         7605.532    -0.365
   4   3p3/2  3/2  -2   3      -2.38449901         4284.973     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      3.954
                                      (S)             3.972
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000305

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40268454      -345273.923    -0.997
   5   1s1/2  1/2  -1   2    -109.40269033       345273.923     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76205071       -23346.382    -1.000
   5   2s1/2  1/2  -1   2      -6.76205646        23346.385     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97292761        -3546.094    -1.000
   5   2p3/2 -1/2  -2   3      -3.97292986        -1181.825    -0.333
   5   2p1/2 -1/2   1   5      -4.00527615        -6009.111     0.333
   5   2p3/2  1/2  -2   2      -3.97293211         1182.238     0.333
   5   2p1/2  1/2   1   3      -4.00527390         6008.699    -0.333
   5   2p3/2  3/2  -2   2      -3.97293436         3546.093     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    -355.64089630     -1761354.073    -0.992
   6   1s1/2  1/2  -1   2    -355.64089297      1761354.087     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15307378      -154128.839    -0.999
   6   2s1/2  1/2  -1   2     -38.15310391       154128.656     0.999
                                                     -0.183     0.000

   6   2p3/2 -3/2  -2  10     -31.28575945       -25846.010    -0.998
   6   2p3/2 -1/2  -2   3     -31.28576690        -8614.950    -0.333
   6   2p1/2 -1/2   1   5     -31.70876574       -45067.625     0.332
   6   2p3/2  1/2  -2   2     -31.28577435         8615.712     0.333
   6   2p1/2  1/2   1   2     -31.70875847        45066.896    -0.332
   6   2p3/2  3/2  -2   2     -31.28578180        25845.978     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38621294       -21246.223    -1.000
   6   3s1/2  1/2  -1   3      -3.38629857        21246.277     1.000
                                                      0.054    -0.000

   6   3p3/2 -3/2  -2  14      -1.65294932        -2972.139    -1.000
   6   3p3/2 -1/2  -2   3      -1.65297667         -989.297    -0.335
   6   3p1/2 -1/2   1   5      -1.70121908        -5198.398     0.335
   6   3p3/2  1/2  -2   3      -1.65300405          992.142     0.332
   6   3p1/2  1/2   1   3      -1.70119160         5195.537    -0.332
   6   3p3/2  3/2  -2   3      -1.65303146         2972.157     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.114
                                      (S)            -0.115
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04827977     -2023733.304    -0.991
   7   1s1/2  1/2  -1   1    -392.04827914      2023733.305     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00415385      -180157.854    -0.998
   7   2s1/2  1/2  -1   2     -43.00421040       180157.543     0.998
                                                     -0.310     0.000

   7   2p3/2 -3/2  -2   9     -35.60815612       -30275.970    -0.998
   7   2p3/2 -1/2  -2   4     -35.60817081       -10091.265    -0.333
   7   2p1/2 -1/2   1   5     -36.12847433       -53013.889     0.332
   7   2p3/2  1/2  -2   3     -35.60818551        10092.698     0.333
   7   2p1/2  1/2   1   2     -36.12845995        53012.510    -0.332
   7   2p3/2  3/2  -2   2     -35.60820020        30275.917     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822454       -25406.373    -1.000
   7   3s1/2  1/2  -1   3      -3.94836886        25406.472     1.000
                                                      0.099    -0.000

   7   3p3/2 -3/2  -2  14      -2.02975069        -3603.700    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979732        -1198.939    -0.335
   7   3p1/2 -1/2   1   5      -2.09136624        -6332.056     0.335
   7   3p3/2  1/2  -2   3      -2.02984402         1203.552     0.331
   7   3p1/2  1/2   1   3      -2.09131938         6327.416    -0.331
   7   3p3/2  3/2  -2   3      -2.02989079         3603.727     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.210
                                      (S)            -0.211
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000021

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21469015     -2312161.218    -0.990
   8   1s1/2  1/2  -1   2    -430.21469875      2312160.949     0.990
                                                     -0.269     0.000

   8   2s1/2 -1/2  -1   7     -48.05881430      -209113.978    -0.998
   8   2s1/2  1/2  -1   3     -48.06048665       209104.674     0.998
                                                     -9.304     0.000

   8   2p3/2 -3/2  -2   9     -40.11363745       -35187.393    -0.998
   8   2p3/2 -1/2  -2   3     -40.11407357       -11708.598    -0.334
   8   2p1/2 -1/2   1   5     -40.74810105       -61902.704     0.333
   8   2p3/2  1/2  -2   3     -40.11451027        11749.263     0.331
   8   2p1/2  1/2   1   3     -40.74767400        61863.634    -0.330
   8   2p3/2  3/2  -2   3     -40.11494756        35185.821     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49636960       -29947.121    -1.000
   8   3s1/2  1/2  -1   3      -4.50029926        29951.092     1.000
                                                      3.971    -0.000

   8   3p3/2 -3/2  -2  14      -2.38893791        -4286.439    -1.000
   8   3p3/2 -1/2  -2   4      -2.39016997        -1373.224    -0.376
   8   3p1/2 -1/2   1   5      -2.46829267        -7622.693     0.376
   8   3p3/2  1/2  -2   4      -2.39144234         1493.437     0.288
   8   3p1/2  1/2   1   4      -2.46701457         7501.582    -0.288
   8   3p3/2  3/2  -2   3      -2.39275926         4287.337     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.577
                                      (S)            -5.602
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000399


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756988
                  INT       -0.0317756988     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000180670
                  INT       -0.0000180670     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003480
                  INT        0.0000003480     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358741560
                  INT       -0.0358741560     RAT   1.0000000000
 IT   2  spin     DNS        0.0000135031
                  INT        0.0000135031     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170493
                  INT       -0.0000170493     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139139487
                  INT       -0.0139139487     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006793746
                  INT       -0.0006793746     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000218782
                  INT        0.0000218782     RAT   1.0000000000
 IT   4  charge   DNS        0.0063978304
                  INT        0.0063978304     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012136953
                  INT       -0.0012136953     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000085061
                  INT        0.0000085061     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322308328
                  INT       -0.0322308328     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136276
                  INT       -0.0000136276     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002401
                  INT       -0.0000002401     RAT   1.0000000001
 IT   6  charge   DNS       -0.0443897971
                  INT       -0.0443897971     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001162468
                  INT       -0.0001162468     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000094006
                  INT        0.0000094006     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304578125
                  INT       -0.0304578125     RAT   1.0000000000
 IT   7  spin     DNS        0.0002113644
                  INT        0.0002113644     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000117917
                  INT       -0.0000117917     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100180926
                  INT       -0.0100180926     RAT   1.0000000000
 IT   8  spin     DNS        0.0015988997
                  INT        0.0015988997     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000418094
                  INT       -0.0000418094     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000363635
 <SCF>:     TOTDOSEF    33.2284195752  TOTDOSEFX   33.2284195752

 <CHRDNS>:  TOTNOS       9.0000363635  DQ           0.0000363635
 <CHRDNS>:  TOTDOS      33.2284195752  TOTDOSX     33.2284195752


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003636 els.
 E_F CORRECTION     -0.00000109
 NEW FERMI ENERGY    0.69801153


  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    0.1756   1.0498    0.0000  -0.0001  -0.00000  0.00000    -0.42 s     -0.01
  p    1.7312   1.5380    0.0015  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0040   0.0003  -0.00041 -0.00000    -0.00 cor   -0.01
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0065   0.0002  -0.00039 -0.00001    -0.42 v+c   -0.43
 E_band         1.28434319 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.31 s      0.09
  p    2.7862   0.6779   -0.0037   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9160   2.5988   -0.1147  -0.0011   0.00543 -0.00008    -0.01 cor    0.09
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3231   3.9054   -0.1176  -0.0010   0.00542 -0.00009    -0.34 v+c   -0.25
 E_band         2.19887527 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.24 s      1.41
  p    2.6328   0.7422   -0.0022  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0943  -0.0131   0.00227  0.00022     0.10 cor    1.40
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9085   4.9989   -0.0957  -0.0134   0.00227  0.00021    -1.15 v+c    0.26
 E_band         2.84807807 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.71 s      3.97
  p    2.5869   0.7805   -0.0012  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1418   4.6023    0.0800  -0.0383  -0.01290  0.00038     0.30 cor    3.95
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3152   6.0791    0.0796  -0.0392  -0.01290  0.00038    -2.41 v+c    1.55
 E_band         3.49025937 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.48 s      0.00
  p    1.6942   1.5403    0.0023   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00039  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum   4.2297   3.0006    0.0000  -0.0003   0.00038  0.00000     0.49 v+c    0.49
 E_band         1.27501727 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.13 s     -0.12
  p    2.5115   0.7053    0.0035  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7572   2.5937    0.0794   0.0006  -0.00321  0.00005     0.01 cor   -0.11
  f    0.4087   0.0678   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  16.9136   3.9231    0.0833   0.0001  -0.00321  0.00006     0.15 v+c    0.04
 E_band         2.17647083 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.27 s     -0.21
  p    2.3913   0.7663    0.0036  -0.0002  -0.00008  0.00001     0.01 ns     0.00
  d   18.0735   3.5867    0.1074   0.0040  -0.00347 -0.00007    -0.03 cor   -0.21
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0923   5.0153    0.1113   0.0036  -0.00349 -0.00006     0.25 v+c    0.04
 E_band         2.82226817 [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    0.2392   0.6275    0.0009   0.0006  -0.00000 -0.00000     3.51 s     -5.60
  p    2.3663   0.8006    0.0022   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9564   4.6061   -0.0023   0.0542   0.02042 -0.00062    -0.46 cor   -5.58
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9386   6.0960    0.0003   0.0553   0.02043 -0.00063     3.04 v+c   -2.54
 E_band         3.47087901 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2284   9.0000             0.0010           -0.00002
 E_band         4.89048877 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981984929328441     
 <SCF>:   QEL    21.905359804751246     
 <SCF>:   QEL    22.998853066808344     
 <SCF>:   QEL    24.079074135898381     
 <SCF>:   QEL    13.000609202237072     
 <SCF>:   QEL    21.923127237580616     
 <SCF>:   QEL    23.015323900959498     
 <SCF>:   QEL    24.095979995355645     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98198  -0.01802  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90536  -0.09464  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00061   0.00061  -0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01532   0.01532  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09598   0.09598  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885144

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.2115D-04     B =  7.1086D-05
     rms-error for type  2:  V =  3.5086D-04     B =  3.3692D-05
     rms-error for type  3:  V =  1.2371D-04     B =  3.1886D-04
     rms-error for type  4:  V =  2.1127D-04     B =  1.6256D-04
     rms-error for type  5:  V =  2.5232D-04     B =  5.5182D-05
     rms-error for type  6:  V =  1.3641D-04     B =  1.4303D-04
     rms-error for type  7:  V =  2.1875D-04     B =  4.0129D-04
     rms-error for type  8:  V =  1.8165D-04     B =  3.8935D-04
     iter.  43     average:  V =  3.5086D-04     B =  4.0129D-04

     execution time for last iteration        11.135 sec


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


 *******************************************************************************
  43 ERR 0.351E-03 0.401E-03 EF  0.69801 -0.00000 D  33.228 M   0.0010  -0.0000
     ETOT      -3090.29885144    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392929     2     2    core     -
          Al     1  13   2  s  1/2      -6.754826     2     4    core     -
          Al     1  13   2  p  1/2      -3.997962
          Al     1  13   2  p  3/2      -3.965631     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631007     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142307     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698078
          Ti     2  22   2  p  3/2     -31.275082     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378117     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693750
          Ti     2  22   3  p  3/2      -1.645603     6    18    core     -

          V      3  23   1  s  1/2    -392.038711     2     2    core     -
          V      3  23   2  s  1/2     -42.994325     2     4    core     -
          V      3  23   2  p  1/2     -36.118647
          V      3  23   2  p  3/2     -35.598356     6    10    core     -
          V      3  23   3  s  1/2      -3.940197     2    12    core     -
          V      3  23   3  p  1/2      -2.083714
          V      3  23   3  p  3/2      -2.022248     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208460     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053717     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741933
          Cr     4  24   2  p  3/2     -40.108341     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493078     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462619
          Cr     4  24   3  p  3/2      -2.385890     6    18    core     -

          Al     5  13   1  s  1/2    -109.402700     2     2    core     -
          Al     5  13   2  s  1/2      -6.762056     2     4    core     -
          Al     5  13   2  p  1/2      -4.005277
          Al     5  13   2  p  3/2      -3.972933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640944     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153114     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708790
          Ti     6  22   2  p  3/2     -31.285798     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386260     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701210
          Ti     6  22   3  p  3/2      -1.652995     6    18    core     -

          V      7  23   1  s  1/2    -392.048320     2     2    core     -
          V      7  23   2  s  1/2     -43.004202     2     4    core     -
          V      7  23   2  p  1/2     -36.128490
          V      7  23   2  p  3/2     -35.608200     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214776     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059690     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747932
          Cr     8  24   2  p  3/2     -40.114338     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498337     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467614
          Cr     8  24   3  p  3/2      -2.390851     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39293064      -345272.445    -0.997
   1   1s1/2  1/2  -1   2    -109.39292802       345272.443     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75482747       -23341.034    -1.000
   1   2s1/2  1/2  -1   2      -6.75482478        23341.030     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96563226        -3544.814    -1.000
   1   2p3/2 -1/2  -2   4      -3.96563129        -1181.693    -0.333
   1   2p1/2 -1/2   1   5      -3.99796180        -6006.670     0.333
   1   2p3/2  1/2  -2   3      -3.96563032         1181.516     0.333
   1   2p1/2  1/2   1   2      -3.99796277         6006.848    -0.333
   1   2p3/2  3/2  -2   2      -3.96562935         3544.813     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    -355.63100706     -1761354.821    -0.992
   2   1s1/2  1/2  -1   1    -355.63100679      1761354.822     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14231925      -154129.144    -0.999
   2   2s1/2  1/2  -1   2     -38.14229467       154129.276     0.999
                                                      0.133    -0.000

   2   2p3/2 -3/2  -2  10     -31.27509166       -25846.218    -0.998
   2   2p3/2 -1/2  -2   3     -31.27508517        -8615.742    -0.333
   2   2p1/2 -1/2   1   5     -31.69807494       -45067.361     0.332
   2   2p3/2  1/2  -2   2     -31.27507868         8615.078     0.333
   2   2p1/2  1/2   1   2     -31.69808130        45068.003    -0.332
   2   2p3/2  3/2  -2   2     -31.27507219        25846.241     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37815170       -21231.706    -1.000
   2   3s1/2  1/2  -1   3      -3.37808301        21231.666     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.64563668        -2968.808    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561446         -990.757    -0.332
   2   3p1/2 -1/2   1   5      -1.69373907        -5190.105     0.332
   2   3p3/2  1/2  -2   3      -1.64559225          988.450     0.334
   2   3p1/2  1/2   1   3      -1.69376134         5192.423    -0.334
   2   3p3/2  3/2  -2   3      -1.64557007         2968.797     1.000
                                                     -0.000     0.000

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


          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    -392.03871156     -2023733.221    -0.991
   3   1s1/2  1/2  -1   1    -392.03871071      2023733.267     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.99450513      -180156.691    -0.998
   3   2s1/2  1/2  -1   3     -42.99414472       180158.682     0.998
                                                      1.991    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849800       -30275.841    -0.998
   3   2p3/2 -1/2  -2   3     -35.59840352       -10096.612    -0.332
   3   2p1/2 -1/2   1   5     -36.11860058       -53008.884     0.331
   3   2p3/2  1/2  -2   3     -35.59830908        10087.402     0.333
   3   2p1/2  1/2   1   3     -36.11869305        53017.753    -0.332
   3   2p3/2  3/2  -2   3     -35.59821467        30276.178     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94066397       -25395.627    -1.000
   3   3s1/2  1/2  -1   3      -3.93972937        25394.985     1.000
                                                     -0.643     0.000

   3   3p3/2 -3/2  -2  14      -2.02270441        -3601.092    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239687        -1215.706    -0.320
   3   3p1/2 -1/2   1   5      -2.08356475        -6309.713     0.320
   3   3p3/2  1/2  -2   3      -2.02209240         1185.623     0.346
   3   3p1/2  1/2   1   3      -2.08387017         6339.945    -0.346
   3   3p3/2  3/2  -2   3      -2.02179090         3600.940     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.387
                                      (S)             1.394
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000254

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20846380     -2312159.955    -0.990
   4   1s1/2  1/2  -1   2    -430.20845627      2312160.157     0.990
                                                      0.202    -0.000

   4   2s1/2 -1/2  -1   7     -48.05432341      -209105.562    -0.998
   4   2s1/2  1/2  -1   3     -48.05310967       209112.323     0.998
                                                      6.760    -0.000

   4   2p3/2 -3/2  -2   9     -40.10881650       -35185.939    -0.998
   4   2p3/2 -1/2  -2   3     -40.10849911       -11743.632    -0.331
   4   2p1/2 -1/2   1   5     -40.74177854       -61868.844     0.330
   4   2p3/2  1/2  -2   3     -40.10818203        11714.106     0.334
   4   2p1/2  1/2   1   3     -40.74208861        61897.212    -0.333
   4   2p3/2  3/2  -2   3     -40.10786526        35187.081     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49450009       -29944.709    -1.000
   4   3s1/2  1/2  -1   3      -4.49165634        29941.703     1.000
                                                     -3.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38727077        -4285.661    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632780        -1474.146    -0.301
   4   3p1/2 -1/2   1   5      -2.46217857        -7517.815     0.300
   4   3p3/2  1/2  -2   4      -2.38540781         1387.303     0.365
   4   3p1/2  1/2   1   4      -2.46310289         7605.336    -0.364
   4   3p3/2  3/2  -2   3      -2.38450919         4284.983     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      3.938
                                      (S)             3.956
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000304

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40269713      -345273.939    -0.997
   5   1s1/2  1/2  -1   2    -109.40270272       345273.939     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76205307       -23346.382    -1.000
   5   2s1/2  1/2  -1   2      -6.76205861        23346.385     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293014        -3546.094    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293230        -1181.833    -0.333
   5   2p1/2 -1/2   1   5      -4.00527851        -6009.105     0.333
   5   2p3/2  1/2  -2   2      -3.97293446         1182.230     0.333
   5   2p1/2  1/2   1   3      -4.00527635         6008.708    -0.333
   5   2p3/2  3/2  -2   2      -3.97293663         3546.094     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    -355.64094552     -1761354.106    -0.992
   6   1s1/2  1/2  -1   2    -355.64094226      1761354.119     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15309939      -154128.885    -0.999
   6   2s1/2  1/2  -1   2     -38.15312802       154128.711     0.999
                                                     -0.174     0.000

   6   2p3/2 -3/2  -2  10     -31.28578765       -25846.020    -0.998
   6   2p3/2 -1/2  -2   3     -31.28579471        -8614.974    -0.333
   6   2p1/2 -1/2   1   5     -31.70879337       -45067.626     0.332
   6   2p3/2  1/2  -2   2     -31.28580178         8615.696     0.333
   6   2p1/2  1/2   1   2     -31.70878648        45066.934    -0.332
   6   2p3/2  3/2  -2   2     -31.28580884        25845.990     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38621985       -21246.247    -1.000
   6   3s1/2  1/2  -1   3      -3.38630104        21246.300     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  14      -1.65295566        -2972.144    -1.000
   6   3p3/2 -1/2  -2   3      -1.65298155         -989.374    -0.335
   6   3p1/2 -1/2   1   5      -1.70122259        -5198.331     0.335
   6   3p3/2  1/2  -2   3      -1.65300748          992.067     0.332
   6   3p1/2  1/2   1   3      -1.70119656         5195.621    -0.332
   6   3p3/2  3/2  -2   3      -1.65303343         2972.161     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.107
                                      (S)            -0.108
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04832060     -2023733.334    -0.991
   7   1s1/2  1/2  -1   1    -392.04831997      2023733.334     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00417131      -180157.914    -0.998
   7   2s1/2  1/2  -1   2     -43.00423272       180157.577     0.998
                                                     -0.338     0.000

   7   2p3/2 -3/2  -2   9     -35.60817654       -30275.982    -0.998
   7   2p3/2 -1/2  -2   4     -35.60819250       -10091.206    -0.333
   7   2p1/2 -1/2   1   5     -36.12849747       -53013.966     0.332
   7   2p3/2  1/2  -2   3     -35.60820846        10092.763     0.333
   7   2p1/2  1/2   1   2     -36.12848185        53012.468    -0.332
   7   2p3/2  3/2  -2   2     -35.60822443        30275.925     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822099       -25406.383    -1.000
   7   3s1/2  1/2  -1   3      -3.94837787        25406.492     1.000
                                                      0.109    -0.000

   7   3p3/2 -3/2  -2  14      -2.02974711        -3603.702    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979782        -1198.739    -0.335
   7   3p1/2 -1/2   1   5      -2.09137092        -6332.263     0.335
   7   3p3/2  1/2  -2   3      -2.02984861         1203.756     0.331
   7   3p1/2  1/2   1   3      -2.09131995         6327.217    -0.331
   7   3p3/2  3/2  -2   3      -2.02989948         3603.731     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: -0.00000025

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21477136     -2312161.273    -0.990
   8   1s1/2  1/2  -1   2    -430.21477992      2312161.004     0.990
                                                     -0.268     0.000

   8   2s1/2 -1/2  -1   7     -48.05885615      -209114.069    -0.998
   8   2s1/2  1/2  -1   3     -48.06052454       209104.786     0.998
                                                     -9.283     0.000

   8   2p3/2 -3/2  -2   9     -40.11368404       -35187.413    -0.998
   8   2p3/2 -1/2  -2   3     -40.11411912       -11708.653    -0.334
   8   2p1/2 -1/2   1   5     -40.74814600       -61902.696     0.333
   8   2p3/2  1/2  -2   3     -40.11455478        11749.222     0.331
   8   2p1/2  1/2   1   3     -40.74771997        61863.719    -0.330
   8   2p3/2  3/2  -2   3     -40.11499103        35185.844     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49637740       -29947.159    -1.000
   8   3s1/2  1/2  -1   3      -4.50029725        29951.128     1.000
                                                      3.969    -0.000

   8   3p3/2 -3/2  -2  14      -2.38894539        -4286.446    -1.000
   8   3p3/2 -1/2  -2   4      -2.39017441        -1373.358    -0.376
   8   3p1/2 -1/2   1   5      -2.46829357        -7622.574     0.376
   8   3p3/2  1/2  -2   4      -2.39144354         1493.264     0.288
   8   3p1/2  1/2   1   4      -2.46701871         7501.772    -0.288
   8   3p3/2  3/2  -2   3      -2.39275698         4287.344     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.558
                                      (S)            -5.582
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000397


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756641
                  INT       -0.0317756641     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000181209
                  INT       -0.0000181209     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003542
                  INT        0.0000003542     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358741583
                  INT       -0.0358741583     RAT   1.0000000000
 IT   2  spin     DNS        0.0000133979
                  INT        0.0000133979     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170683
                  INT       -0.0000170683     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139138130
                  INT       -0.0139138130     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006760896
                  INT       -0.0006760896     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000216528
                  INT        0.0000216528     RAT   1.0000000000
 IT   4  charge   DNS        0.0063979456
                  INT        0.0063979456     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012100886
                  INT       -0.0012100886     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000084092
                  INT        0.0000084092     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307931
                  INT       -0.0322307931     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136449
                  INT       -0.0000136449     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002345
                  INT       -0.0000002345     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443898011
                  INT       -0.0443898011     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001166960
                  INT       -0.0001166960     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000093556
                  INT        0.0000093556     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304576681
                  INT       -0.0304576681     RAT   1.0000000000
 IT   7  spin     DNS        0.0002125990
                  INT        0.0002125990     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000119754
                  INT       -0.0000119754     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100183871
                  INT       -0.0100183871     RAT   1.0000000000
 IT   8  spin     DNS        0.0015926232
                  INT        0.0015926232     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000417642
                  INT       -0.0000417642     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000381142
 <SCF>:     TOTDOSEF    33.2285152327  TOTDOSEFX   33.2285152327

 <CHRDNS>:  TOTNOS       9.0000381142  DQ           0.0000381142
 <CHRDNS>:  TOTDOS      33.2285152327  TOTDOSX     33.2285152327


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003811 els.
 E_F CORRECTION     -0.00000115
 NEW FERMI ENERGY    0.69801038


  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    0.1756   1.0498   -0.0000  -0.0001  -0.00000  0.00000    -0.42 s     -0.01
  p    1.7312   1.5380    0.0015  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0039   0.0003  -0.00041 -0.00000    -0.00 cor   -0.01
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0065   0.0001  -0.00039 -0.00001    -0.42 v+c   -0.43
 E_band         1.28433995 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.31 s      0.09
  p    2.7862   0.6779   -0.0038   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.1145  -0.0011   0.00541 -0.00008    -0.01 cor    0.09
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3232   3.9054   -0.1175  -0.0010   0.00540 -0.00009    -0.34 v+c   -0.25
 E_band         2.19887265 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.24 s      1.39
  p    2.6328   0.7422   -0.0022  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0943  -0.0130   0.00229  0.00021     0.10 cor    1.39
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9086   4.9989   -0.0958  -0.0133   0.00229  0.00021    -1.14 v+c    0.25
 E_band         2.84807516 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.71 s      3.96
  p    2.5869   0.7805   -0.0012  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1418   4.6023    0.0794  -0.0381  -0.01283  0.00038     0.30 cor    3.94
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3153   6.0791    0.0790  -0.0391  -0.01283  0.00038    -2.40 v+c    1.54
 E_band         3.49025465 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.48 s      0.00
  p    1.6942   1.5403    0.0022   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00038  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum   4.2297   3.0006   -0.0000  -0.0003   0.00037  0.00000     0.49 v+c    0.49
 E_band         1.27501369 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.12 s     -0.11
  p    2.5115   0.7053    0.0035  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7572   2.5937    0.0789   0.0005  -0.00320  0.00005     0.01 cor   -0.11
  f    0.4087   0.0678   -0.0006  -0.0002   0.00007 -0.00000    0.00
 sum  16.9137   3.9231    0.0827   0.0001  -0.00320  0.00006     0.15 v+c    0.04
 E_band         2.17647009 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.28 s     -0.23
  p    2.3913   0.7663    0.0035  -0.0002  -0.00008  0.00001     0.01 ns     0.00
  d   18.0735   3.5867    0.1069   0.0041  -0.00343 -0.00007    -0.03 cor   -0.23
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0923   5.0153    0.1108   0.0038  -0.00345 -0.00007     0.26 v+c    0.03
 E_band         2.82226699 [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    0.2392   0.6275    0.0009   0.0006  -0.00000 -0.00000     3.49 s     -5.58
  p    2.3664   0.8006    0.0022   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9565   4.6061   -0.0024   0.0540   0.02036 -0.00062    -0.46 cor   -5.56
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9388   6.0960    0.0001   0.0551   0.02037 -0.00063     3.02 v+c   -2.53
 E_band         3.47086742 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2285   9.0000             0.0010           -0.00002
 E_band         4.89048137 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981984147889625     
 <SCF>:   QEL    21.905359288174736     
 <SCF>:   QEL    22.998854949923896     
 <SCF>:   QEL    24.079075195718449     
 <SCF>:   QEL    13.000607318069830     
 <SCF>:   QEL    21.923131134969449     
 <SCF>:   QEL    23.015330134752666     
 <SCF>:   QEL    24.095967895713926     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98198  -0.01802  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90536  -0.09464   0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00213
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00213
       5   721  13  13.00061   0.00061   0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00213
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00213

     total energy       -3090.29885139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  2.0198D-04     B =  6.6063D-05
     rms-error for type  2:  V =  3.1652D-04     B =  2.9409D-05
     rms-error for type  3:  V =  1.2510D-04     B =  3.0578D-04
     rms-error for type  4:  V =  1.8883D-04     B =  1.6293D-04
     rms-error for type  5:  V =  2.2783D-04     B =  5.0995D-05
     rms-error for type  6:  V =  1.7258D-04     B =  1.3581D-04
     rms-error for type  7:  V =  1.3807D-04     B =  3.8245D-04
     rms-error for type  8:  V =  1.2822D-04     B =  3.7397D-04
     iter.  44     average:  V =  3.1652D-04     B =  3.8245D-04

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
  44 ERR 0.317E-03 0.382E-03 EF  0.69801 -0.00000 D  33.229 M   0.0010  -0.0000
     ETOT      -3090.29885139    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392968     2     2    core     -
          Al     1  13   2  s  1/2      -6.754833     2     4    core     -
          Al     1  13   2  p  1/2      -3.997970
          Al     1  13   2  p  3/2      -3.965638     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631142     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142380     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698159
          Ti     2  22   2  p  3/2     -31.275162     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693761
          Ti     2  22   3  p  3/2      -1.645614     6    18    core     -

          V      3  23   1  s  1/2    -392.038817     2     2    core     -
          V      3  23   2  s  1/2     -42.994380     2     4    core     -
          V      3  23   2  p  1/2     -36.118709
          V      3  23   2  p  3/2     -35.598418     6    10    core     -
          V      3  23   3  s  1/2      -3.940204     2    12    core     -
          V      3  23   3  p  1/2      -2.083721
          V      3  23   3  p  3/2      -2.022254     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208640     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053805     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742034
          Cr     4  24   2  p  3/2     -40.108441     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493084     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462624
          Cr     4  24   3  p  3/2      -2.385895     6    18    core     -

          Al     5  13   1  s  1/2    -109.402730     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641056     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153169     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708852
          Ti     6  22   2  p  3/2     -31.285860     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386270     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701218
          Ti     6  22   3  p  3/2      -1.653003     6    18    core     -

          V      7  23   1  s  1/2    -392.048413     2     2    core     -
          V      7  23   2  s  1/2     -43.004246     2     4    core     -
          V      7  23   2  p  1/2     -36.128540
          V      7  23   2  p  3/2     -35.608251     6    10    core     -
          V      7  23   3  s  1/2      -3.948304     2    12    core     -
          V      7  23   3  p  1/2      -2.091350
          V      7  23   3  p  3/2      -2.029828     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214963     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059782     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748037
          Cr     8  24   2  p  3/2     -40.114441     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498343     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467620
          Cr     8  24   3  p  3/2      -2.390857     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39296971      -345272.489    -0.997
   1   1s1/2  1/2  -1   2    -109.39296667       345272.488     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483443       -23341.045    -1.000
   1   2s1/2  1/2  -1   2      -6.75483126        23341.042     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96564014        -3544.818    -1.000
   1   2p3/2 -1/2  -2   4      -3.96563897        -1181.713    -0.333
   1   2p1/2 -1/2   1   5      -3.99796933        -6006.658     0.333
   1   2p3/2  1/2  -2   3      -3.96563780         1181.499     0.333
   1   2p1/2  1/2   1   2      -3.99797051         6006.873    -0.333
   1   2p3/2  3/2  -2   2      -3.96563663         3544.818     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    -355.63114253     -1761354.903    -0.992
   2   1s1/2  1/2  -1   1    -355.63114236      1761354.903     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14239249      -154129.278    -0.999
   2   2s1/2  1/2  -1   2     -38.14236722       154129.414     0.999
                                                      0.137    -0.000

   2   2p3/2 -3/2  -2  10     -31.27517202       -25846.248    -0.998
   2   2p3/2 -1/2  -2   3     -31.27516537        -8615.760    -0.333
   2   2p1/2 -1/2   1   5     -31.69815552       -45067.405     0.332
   2   2p3/2  1/2  -2   2     -31.27515872         8615.079     0.333
   2   2p1/2  1/2   1   2     -31.69816204        45068.062    -0.332
   2   2p3/2  3/2  -2   2     -31.27515206        25846.271     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816510       -21231.790    -1.000
   2   3s1/2  1/2  -1   3      -3.37809440        21231.749     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.64564803        -2968.826    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562516         -990.796    -0.332
   2   3p1/2 -1/2   1   5      -1.69374942        -5190.101     0.332
   2   3p3/2  1/2  -2   3      -1.64560232          988.422     0.334
   2   3p1/2  1/2   1   3      -1.69377234         5192.486    -0.334
   2   3p3/2  3/2  -2   3      -1.64557949         2968.814     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.095
                                      (S)             0.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000029

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03881747     -2023733.292    -0.991
   3   1s1/2  1/2  -1   1    -392.03881662      2023733.336     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455579      -180156.835    -0.998
   3   2s1/2  1/2  -1   3     -42.99420500       180158.773     0.998
                                                      1.938    -0.000

   3   2p3/2 -3/2  -2   9     -35.59855567       -30275.871    -0.998
   3   2p3/2 -1/2  -2   3     -35.59846372       -10096.497    -0.332
   3   2p1/2 -1/2   1   5     -36.11866375       -53009.046     0.331
   3   2p3/2  1/2  -2   3     -35.59837179        10087.533     0.333
   3   2p1/2  1/2   1   3     -36.11875375        53017.678    -0.332
   3   2p3/2  3/2  -2   3     -35.59827990        30276.199     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94065834       -25395.677    -1.000
   3   3s1/2  1/2  -1   3      -3.93974867        25395.052     1.000
                                                     -0.625     0.000

   3   3p3/2 -3/2  -2  14      -2.02269813        -3601.101    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239887        -1215.292    -0.320
   3   3p1/2 -1/2   1   5      -2.08357477        -6310.154     0.320
   3   3p3/2  1/2  -2   3      -2.02210252         1186.011     0.346
   3   3p1/2  1/2   1   3      -2.08387205         6339.580    -0.346
   3   3p3/2  3/2  -2   3      -2.02180899         3600.954     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.350
                                      (S)             1.358
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000246

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20864326     -2312160.076    -0.990
   4   1s1/2  1/2  -1   2    -430.20863580      2312160.275     0.990
                                                      0.199    -0.000

   4   2s1/2 -1/2  -1   7     -48.05440336      -209105.835    -0.998
   4   2s1/2  1/2  -1   3     -48.05320654       209112.499     0.998
                                                      6.664    -0.000

   4   2p3/2 -3/2  -2   9     -40.10890972       -35185.996    -0.998
   4   2p3/2 -1/2  -2   3     -40.10859675       -11743.442    -0.331
   4   2p1/2 -1/2   1   5     -40.74188149       -61869.126     0.330
   4   2p3/2  1/2  -2   3     -40.10828408        11714.327     0.334
   4   2p1/2  1/2   1   3     -40.74218724        61897.099    -0.333
   4   2p3/2  3/2  -2   3     -40.10797171        35187.121     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49448676       -29944.761    -1.000
   4   3s1/2  1/2  -1   3      -4.49168124        29941.814     1.000
                                                     -2.947     0.000

   4   3p3/2 -3/2  -2  14      -2.38725766        -4285.671    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632748        -1473.515    -0.301
   4   3p1/2 -1/2   1   5      -2.46218959        -7518.486     0.301
   4   3p3/2  1/2  -2   4      -2.38541965         1387.824     0.364
   4   3p1/2  1/2   1   4      -2.46310165         7604.842    -0.364
   4   3p3/2  3/2  -2   3      -2.38453265         4285.006     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      3.899
                                      (S)             3.916
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000301

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40272716      -345273.978    -0.997
   5   1s1/2  1/2  -1   2    -109.40273228       345273.979     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76205900       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206403        23346.387     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293647        -3546.096    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293842        -1181.853    -0.333
   5   2p1/2 -1/2   1   5      -4.00528444        -6009.088     0.333
   5   2p3/2  1/2  -2   2      -3.97294037         1182.211     0.333
   5   2p1/2  1/2   1   3      -4.00528249         6008.731    -0.333
   5   2p3/2  3/2  -2   2      -3.97294231         3546.096     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    -355.64105715     -1761354.182    -0.992
   6   1s1/2  1/2  -1   2    -355.64105405      1761354.195     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15315644      -154128.993    -0.999
   6   2s1/2  1/2  -1   2     -38.15318138       154128.839     0.999
                                                     -0.153     0.000

   6   2p3/2 -3/2  -2  10     -31.28585064       -25846.044    -0.998
   6   2p3/2 -1/2  -2   3     -31.28585676        -8615.031    -0.333
   6   2p1/2 -1/2   1   5     -31.70885496       -45067.624     0.332
   6   2p3/2  1/2  -2   2     -31.28586287         8615.657     0.333
   6   2p1/2  1/2   1   2     -31.70884899        45067.025    -0.332
   6   2p3/2  3/2  -2   2     -31.28586899        25846.018     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38623444       -21246.299    -1.000
   6   3s1/2  1/2  -1   3      -3.38630474        21246.348     1.000
                                                      0.050    -0.000

   6   3p3/2 -3/2  -2  14      -1.65296903        -2972.155    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299137         -989.562    -0.334
   6   3p1/2 -1/2   1   5      -1.70122900        -5198.165     0.334
   6   3p3/2  1/2  -2   3      -1.65301372          991.885     0.332
   6   3p1/2  1/2   1   3      -1.70120654         5195.826    -0.332
   6   3p3/2  3/2  -2   3      -1.65303610         2972.171     1.000
                                                      0.000    -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: -0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04841375     -2023733.405    -0.991
   7   1s1/2  1/2  -1   1    -392.04841308      2023733.403     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00420980      -180158.056    -0.998
   7   2s1/2  1/2  -1   2     -43.00428318       180157.652     0.998
                                                     -0.405     0.000

   7   2p3/2 -3/2  -2   9     -35.60822196       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60824105       -10091.062    -0.333
   7   2p1/2 -1/2   1   5     -36.12854958       -53014.154     0.332
   7   2p3/2  1/2  -2   3     -35.60826015        10092.924     0.333
   7   2p1/2  1/2   1   3     -36.12853089        53012.362    -0.332
   7   2p3/2  3/2  -2   2     -35.60827924        30275.943     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94821053       -25406.405    -1.000
   7   3s1/2  1/2  -1   3      -3.94839841        25406.537     1.000
                                                      0.132    -0.000

   7   3p3/2 -3/2  -2  14      -2.02973668        -3603.706    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979744        -1198.247    -0.336
   7   3p1/2 -1/2   1   5      -2.09138085        -6332.772     0.336
   7   3p3/2  1/2  -2   3      -2.02985833         1204.261     0.331
   7   3p1/2  1/2   1   3      -2.09131975         6326.724    -0.330
   7   3p3/2  3/2  -2   3      -2.02991933         3603.740     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.273
                                      (S)            -0.275
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000033

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21495879     -2312161.399    -0.990
   8   1s1/2  1/2  -1   2    -430.21496727      2312161.132     0.990
                                                     -0.267     0.000

   8   2s1/2 -1/2  -1   7     -48.05895264      -209114.277    -0.998
   8   2s1/2  1/2  -1   3     -48.06061087       209105.048     0.998
                                                     -9.228     0.000

   8   2p3/2 -3/2  -2   9     -40.11379143       -35187.458    -0.998
   8   2p3/2 -1/2  -2   3     -40.11422385       -11708.793    -0.334
   8   2p1/2 -1/2   1   5     -40.74824909       -61902.665     0.333
   8   2p3/2  1/2  -2   3     -40.11465685        11749.114     0.331
   8   2p1/2  1/2   1   3     -40.74782567        61863.927    -0.330
   8   2p3/2  3/2  -2   3     -40.11509043        35185.900     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49639591       -29947.245    -1.000
   8   3s1/2  1/2  -1   3      -4.50029066        29951.207     1.000
                                                      3.962    -0.000

   8   3p3/2 -3/2  -2  14      -2.38896324        -4286.463    -1.000
   8   3p3/2 -1/2  -2   4      -2.39018447        -1373.700    -0.376
   8   3p1/2 -1/2   1   5      -2.46829454        -7622.265     0.376
   8   3p3/2  1/2  -2   4      -2.39144531         1492.819     0.288
   8   3p1/2  1/2   1   4      -2.46702798         7502.251    -0.288
   8   3p3/2  3/2  -2   3      -2.39274987         4287.359     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.509
                                      (S)            -5.533
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000394


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757022
                  INT       -0.0317757022     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000182510
                  INT       -0.0000182510     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003695
                  INT        0.0000003695     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358737374
                  INT       -0.0358737374     RAT   1.0000000000
 IT   2  spin     DNS        0.0000131279
                  INT        0.0000131279     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171106
                  INT       -0.0000171106     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139135199
                  INT       -0.0139135199     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006678514
                  INT       -0.0006678514     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000210928
                  INT        0.0000210928     RAT   1.0000000000
 IT   4  charge   DNS        0.0063977712
                  INT        0.0063977712     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012009353
                  INT       -0.0012009353     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000081701
                  INT        0.0000081701     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307878
                  INT       -0.0322307878     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136858
                  INT       -0.0000136858     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002206
                  INT       -0.0000002206     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443897556
                  INT       -0.0443897556     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001177758
                  INT       -0.0001177758     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000092419
                  INT        0.0000092419     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304572821
                  INT       -0.0304572821     RAT   1.0000000000
 IT   7  spin     DNS        0.0002156115
                  INT        0.0002156115     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000124271
                  INT       -0.0000124271     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100188263
                  INT       -0.0100188263     RAT   1.0000000000
 IT   8  spin     DNS        0.0015767797
                  INT        0.0015767797     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000416406
                  INT       -0.0000416406     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000626866
 <SCF>:     TOTDOSEF    33.2285000113  TOTDOSEFX   33.2285000113

 <CHRDNS>:  TOTNOS       9.0000626866  DQ           0.0000626866
 <CHRDNS>:  TOTDOS      33.2285000113  TOTDOSX     33.2285000113


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006269 els.
 E_F CORRECTION     -0.00000189
 NEW FERMI ENERGY    0.69800850


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.42 s     -0.00
  p    1.7312   1.5380    0.0014  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0039   0.0003  -0.00041 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0063   0.0001  -0.00039 -0.00001    -0.43 v+c   -0.43
 E_band         1.28433535 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.32 s      0.10
  p    2.7861   0.6779   -0.0039   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9162   2.5989   -0.1140  -0.0011   0.00536 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3233   3.9054   -0.1172  -0.0010   0.00535 -0.00009    -0.34 v+c   -0.25
 E_band         2.19886845 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.21 s      1.36
  p    2.6328   0.7422   -0.0024  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0944  -0.0127   0.00233  0.00021     0.10 cor    1.35
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9085   4.9989   -0.0960  -0.0130   0.00233  0.00020    -1.12 v+c    0.23
 E_band         2.84806783 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.69 s      3.92
  p    2.5869   0.7805   -0.0013  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1418   4.6023    0.0780  -0.0377  -0.01266  0.00038     0.30 cor    3.90
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3152   6.0791    0.0775  -0.0386  -0.01266  0.00037    -2.39 v+c    1.51
 E_band         3.49024155 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.47 s      0.00
  p    1.6942   1.5403    0.0022   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00038  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum   4.2297   3.0006   -0.0001  -0.0003   0.00036  0.00000     0.47 v+c    0.48
 E_band         1.27500861 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.11 s     -0.09
  p    2.5115   0.7052    0.0033  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7573   2.5937    0.0776   0.0004  -0.00317  0.00005     0.01 cor   -0.09
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9137   3.9231    0.0813   0.0000  -0.00318  0.00006     0.13 v+c    0.04
 E_band         2.17646790 [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    0.2353   0.5977    0.0010   0.0000  -0.00000 -0.00000     0.30 s     -0.27
  p    2.3913   0.7663    0.0033  -0.0002  -0.00008  0.00001     0.01 ns     0.00
  d   18.0735   3.5867    0.1058   0.0044  -0.00334 -0.00008    -0.04 cor   -0.27
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0923   5.0153    0.1094   0.0040  -0.00336 -0.00007     0.28 v+c    0.00
 E_band         2.82226669 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.45 s     -5.53
  p    2.3663   0.8006    0.0020   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9567   4.6061   -0.0025   0.0536   0.02021 -0.00062    -0.46 cor   -5.51
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9389   6.0960   -0.0001   0.0546   0.02021 -0.00062     2.98 v+c   -2.52
 E_band         3.47085253 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2285   9.0000             0.0011           -0.00003
 E_band         4.89046874 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981986535347859     
 <SCF>:   QEL    21.905357527592571     
 <SCF>:   QEL    22.998853431404601     
 <SCF>:   QEL    24.079067638367675     
 <SCF>:   QEL    13.000608187720662     
 <SCF>:   QEL    21.923135225696736     
 <SCF>:   QEL    23.015343423668185     
 <SCF>:   QEL    24.095954958921197     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90536  -0.09464   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907   0.00000    1  -0.00305   0.00214
       5   721  13  13.00061   0.00061  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92314  -0.07686  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09595   0.09595  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885133

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750674
 *******************************************************************************

     rms-error for type  1:  V =  1.3803D-04     B =  5.3944D-05
     rms-error for type  2:  V =  2.5595D-04     B =  1.9700D-05
     rms-error for type  3:  V =  1.0838D-04     B =  2.7374D-04
     rms-error for type  4:  V =  1.8370D-04     B =  1.6860D-04
     rms-error for type  5:  V =  1.6670D-04     B =  4.1003D-05
     rms-error for type  6:  V =  1.7822D-04     B =  1.1795D-04
     rms-error for type  7:  V =  1.0910D-04     B =  3.3598D-04
     rms-error for type  8:  V =  2.1091D-04     B =  3.3756D-04
     iter.  45     average:  V =  2.5595D-04     B =  3.3756D-04

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  45 ERR 0.256E-03 0.338E-03 EF  0.69801 -0.00000 D  33.229 M   0.0011  -0.0000
     ETOT      -3090.29885133    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392983     2     2    core     -
          Al     1  13   2  s  1/2      -6.754835     2     4    core     -
          Al     1  13   2  p  1/2      -3.997972
          Al     1  13   2  p  3/2      -3.965641     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631192     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142405     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698187
          Ti     2  22   2  p  3/2     -31.275190     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378133     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693763
          Ti     2  22   3  p  3/2      -1.645616     6    18    core     -

          V      3  23   1  s  1/2    -392.038856     2     2    core     -
          V      3  23   2  s  1/2     -42.994400     2     4    core     -
          V      3  23   2  p  1/2     -36.118731
          V      3  23   2  p  3/2     -35.598440     6    10    core     -
          V      3  23   3  s  1/2      -3.940205     2    12    core     -
          V      3  23   3  p  1/2      -2.083722
          V      3  23   3  p  3/2      -2.022255     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208708     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053838     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742072
          Cr     4  24   2  p  3/2     -40.108478     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402742     2     2    core     -
          Al     5  13   2  s  1/2      -6.762064     2     4    core     -
          Al     5  13   2  p  1/2      -4.005286
          Al     5  13   2  p  3/2      -3.972942     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641096     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153188     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708874
          Ti     6  22   2  p  3/2     -31.285881     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386272     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701219
          Ti     6  22   3  p  3/2      -1.653004     6    18    core     -

          V      7  23   1  s  1/2    -392.048448     2     2    core     -
          V      7  23   2  s  1/2     -43.004262     2     4    core     -
          V      7  23   2  p  1/2     -36.128558
          V      7  23   2  p  3/2     -35.608268     6    10    core     -
          V      7  23   3  s  1/2      -3.948305     2    12    core     -
          V      7  23   3  p  1/2      -2.091351
          V      7  23   3  p  3/2      -2.029828     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215034     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059815     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748075
          Cr     8  24   2  p  3/2     -40.114479     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498344     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467620
          Cr     8  24   3  p  3/2      -2.390857     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39298483      -345272.507    -0.997
   1   1s1/2  1/2  -1   2    -109.39298160       345272.506     0.997
                                                     -0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483677       -23341.049    -1.000
   1   2s1/2  1/2  -1   2      -6.75483339        23341.046     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96564284        -3544.819    -1.000
   1   2p3/2 -1/2  -2   4      -3.96564158        -1181.722    -0.333
   1   2p1/2 -1/2   1   5      -3.99797187        -6006.653     0.333
   1   2p3/2  1/2  -2   3      -3.96564032         1181.491     0.333
   1   2p1/2  1/2   1   2      -3.99797313         6006.884    -0.333
   1   2p3/2  3/2  -2   2      -3.96563906         3544.819     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    -355.63119160     -1761354.934    -0.992
   2   1s1/2  1/2  -1   1    -355.63119148      1761354.934     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14241789      -154129.328    -0.999
   2   2s1/2  1/2  -1   2     -38.14239231       154129.467     0.999
                                                      0.139    -0.000

   2   2p3/2 -3/2  -2  10     -31.27520012       -25846.259    -0.998
   2   2p3/2 -1/2  -2   3     -31.27519339        -8615.768    -0.333
   2   2p1/2 -1/2   1   5     -31.69818367       -45067.420     0.332
   2   2p3/2  1/2  -2   2     -31.27518666         8615.079     0.333
   2   2p1/2  1/2   1   2     -31.69819026        45068.085    -0.332
   2   2p3/2  3/2  -2   2     -31.27517994        25846.282     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816849       -21231.819    -1.000
   2   3s1/2  1/2  -1   3      -3.37809688        21231.777     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.64565075        -2968.831    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562759         -990.813    -0.332
   2   3p1/2 -1/2   1   5      -1.69375166        -5190.096     0.332
   2   3p3/2  1/2  -2   3      -1.64560445          988.409     0.335
   2   3p1/2  1/2   1   3      -1.69377487         5192.512    -0.334
   2   3p3/2  3/2  -2   3      -1.64558133         2968.819     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.096
                                      (S)             0.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000029

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03885631     -2023733.319    -0.991
   3   1s1/2  1/2  -1   1    -392.03885546      2023733.363     0.991
                                                      0.044    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457294      -180156.893    -0.998
   3   2s1/2  1/2  -1   3     -42.99422674       180158.805     0.998
                                                      1.912    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857561       -30275.883    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848486       -10096.442    -0.332
   3   2p1/2 -1/2   1   5     -36.11868627       -53009.119     0.331
   3   2p3/2  1/2  -2   3     -35.59839414        10087.595     0.333
   3   2p1/2  1/2   1   3     -36.11877509        53017.639    -0.332
   3   2p3/2  3/2  -2   3     -35.59830345        30276.206     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94065366       -25395.692    -1.000
   3   3s1/2  1/2  -1   3      -3.93975588        25395.076     1.000
                                                     -0.616     0.000

   3   3p3/2 -3/2  -2  14      -2.02269331        -3601.104    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239800        -1215.094    -0.320
   3   3p1/2 -1/2   1   5      -2.08357770        -6310.361     0.320
   3   3p3/2  1/2  -2   3      -2.02210552         1186.195     0.346
   3   3p1/2  1/2   1   3      -2.08387110         6339.402    -0.346
   3   3p3/2  3/2  -2   3      -2.02181579         3600.959     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.333
                                      (S)             1.340
  *********************************************************


          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    -430.20871190     -2312160.123    -0.990
   4   1s1/2  1/2  -1   2    -430.20870447      2312160.320     0.990
                                                      0.197    -0.000

   4   2s1/2 -1/2  -1   7     -48.05443244      -209105.946    -0.998
   4   2s1/2  1/2  -1   3     -48.05324384       209112.564     0.998
                                                      6.617    -0.000

   4   2p3/2 -3/2  -2   9     -40.10894415       -35186.018    -0.998
   4   2p3/2 -1/2  -2   3     -40.10863333       -11743.348    -0.331
   4   2p1/2 -1/2   1   5     -40.74192055       -61869.255     0.330
   4   2p3/2  1/2  -2   3     -40.10832280        11714.432     0.334
   4   2p1/2  1/2   1   3     -40.74222421        61897.037    -0.333
   4   2p3/2  3/2  -2   3     -40.10801257        35187.135     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49447881       -29944.776    -1.000
   4   3s1/2  1/2  -1   3      -4.49169192        29941.857     1.000
                                                     -2.919     0.000

   4   3p3/2 -3/2  -2  14      -2.38724994        -4285.673    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632599        -1473.207    -0.301
   4   3p1/2 -1/2   1   5      -2.46219360        -7518.809     0.301
   4   3p3/2  1/2  -2   4      -2.38542411         1388.078     0.364
   4   3p1/2  1/2   1   4      -2.46309969         7604.597    -0.364
   4   3p3/2  3/2  -2   3      -2.38454278         4285.014     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      3.879
                                      (S)             3.896
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000300

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40273954      -345273.994    -0.997
   5   1s1/2  1/2  -1   2    -109.40274444       345273.995     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76206157       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206637        23346.388     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293918        -3546.097    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294104        -1181.862    -0.333
   5   2p1/2 -1/2   1   5      -4.00528697        -6009.081     0.333
   5   2p3/2  1/2  -2   2      -3.97294289         1182.202     0.333
   5   2p1/2  1/2   1   3      -4.00528512         6008.741    -0.333
   5   2p3/2  3/2  -2   2      -3.97294475         3546.097     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    -355.64109795     -1761354.212    -0.992
   6   1s1/2  1/2  -1   2    -355.64109492      1761354.225     0.992
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15317628      -154129.033    -0.999
   6   2s1/2  1/2  -1   2     -38.15319953       154128.890     0.999
                                                     -0.143     0.000

   6   2p3/2 -3/2  -2  10     -31.28587274       -25846.053    -0.998
   6   2p3/2 -1/2  -2   3     -31.28587842        -8615.056    -0.333
   6   2p1/2 -1/2   1   5     -31.70887637       -45067.620     0.332
   6   2p3/2  1/2  -2   2     -31.28588410         8615.638     0.333
   6   2p1/2  1/2   1   2     -31.70887083        45067.064    -0.332
   6   2p3/2  3/2  -2   2     -31.28588978        25846.029     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38623887       -21246.316    -1.000
   6   3s1/2  1/2  -1   3      -3.38630415        21246.364     1.000
                                                      0.048    -0.000

   6   3p3/2 -3/2  -2  14      -1.65297310        -2972.158    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299379         -989.648    -0.334
   6   3p1/2 -1/2   1   5      -1.70122983        -5198.085     0.334
   6   3p3/2  1/2  -2   3      -1.65301450          991.800     0.332
   6   3p1/2  1/2   1   3      -1.70120902         5195.918    -0.332
   6   3p3/2  3/2  -2   3      -1.65303523         2972.174     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.082
                                      (S)            -0.083
  *********************************************************


          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    -392.04844790     -2023733.433    -0.991
   7   1s1/2  1/2  -1   1    -392.04844722      2023733.430     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00422216      -180158.114    -0.998
   7   2s1/2  1/2  -1   3     -43.00430115       180157.678     0.998
                                                     -0.436     0.000

   7   2p3/2 -3/2  -2   9     -35.60823712       -30276.024    -0.998
   7   2p3/2 -1/2  -2   3     -35.60825768       -10090.993    -0.333
   7   2p1/2 -1/2   1   5     -36.12856783       -53014.239     0.332
   7   2p3/2  1/2  -2   3     -35.60827824        10092.998     0.333
   7   2p1/2  1/2   1   3     -36.12854771        53012.309    -0.332
   7   2p3/2  3/2  -2   2     -35.60829881        30275.949     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94820359       -25406.410    -1.000
   7   3s1/2  1/2  -1   3      -3.94840601        25406.552     1.000
                                                      0.143    -0.000

   7   3p3/2 -3/2  -2  14      -2.02972987        -3603.706    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979534        -1198.016    -0.336
   7   3p1/2 -1/2   1   5      -2.09138357        -6333.008     0.336
   7   3p3/2  1/2  -2   3      -2.02986096         1204.498     0.330
   7   3p1/2  1/2   1   3      -2.09131772         6326.490    -0.330
   7   3p3/2  3/2  -2   3      -2.02992672         3603.743     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.294
                                      (S)            -0.296
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000037

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21502965     -2312161.448    -0.990
   8   1s1/2  1/2  -1   2    -430.21503807      2312161.181     0.990
                                                     -0.267     0.000

   8   2s1/2 -1/2  -1   7     -48.05898873      -209114.354    -0.998
   8   2s1/2  1/2  -1   3     -48.06064166       209105.154     0.998
                                                     -9.200     0.000

   8   2p3/2 -3/2  -2   9     -40.11383162       -35187.476    -0.998
   8   2p3/2 -1/2  -2   3     -40.11426266       -11708.864    -0.334
   8   2p1/2 -1/2   1   5     -40.74828692       -61902.638     0.333
   8   2p3/2  1/2  -2   3     -40.11469428        11749.056     0.331
   8   2p1/2  1/2   1   3     -40.74786485        61864.024    -0.330
   8   2p3/2  3/2  -2   3     -40.11512647        35185.922     0.998
                                                      0.024     0.000

   8   3s1/2 -1/2  -1  11      -4.49640322       -29947.276    -1.000
   8   3s1/2  1/2  -1   3      -4.50028497        29951.232     1.000
                                                      3.957    -0.000

   8   3p3/2 -3/2  -2  14      -2.38897038        -4286.469    -1.000
   8   3p3/2 -1/2  -2   4      -2.39018759        -1373.875    -0.376
   8   3p1/2 -1/2   1   5      -2.46829291        -7622.101     0.376
   8   3p3/2  1/2  -2   4      -2.39144415         1492.589     0.288
   8   3p1/2  1/2   1   4      -2.46703065         7502.493    -0.288
   8   3p3/2  3/2  -2   3      -2.39274413         4287.364     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.485
                                      (S)            -5.509
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000392


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755102
                  INT       -0.0317755102     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000183102
                  INT       -0.0000183102     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003766
                  INT        0.0000003766     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358753998
                  INT       -0.0358753998     RAT   1.0000000000
 IT   2  spin     DNS        0.0000130551
                  INT        0.0000130551     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171287
                  INT       -0.0000171287     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139143033
                  INT       -0.0139143033     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006637836
                  INT       -0.0006637836     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000208238
                  INT        0.0000208238     RAT   1.0000000000
 IT   4  charge   DNS        0.0063983830
                  INT        0.0063983830     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011963456
                  INT       -0.0011963456     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000080589
                  INT        0.0000080589     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306834
                  INT       -0.0322306834     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136992
                  INT       -0.0000136992     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002141
                  INT       -0.0000002141     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443903294
                  INT       -0.0443903294     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001182577
                  INT       -0.0001182577     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000091871
                  INT        0.0000091871     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304574970
                  INT       -0.0304574970     RAT   1.0000000000
 IT   7  spin     DNS        0.0002169414
                  INT        0.0002169414     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000126332
                  INT       -0.0000126332     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100187018
                  INT       -0.0100187018     RAT   1.0000000000
 IT   8  spin     DNS        0.0015689147
                  INT        0.0015689147     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000415713
                  INT       -0.0000415713     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999972339
 <SCF>:     TOTDOSEF    33.2291459156  TOTDOSEFX   33.2291459156

 <CHRDNS>:  TOTNOS       8.9999972339  DQ          -0.0000027661
 <CHRDNS>:  TOTDOS      33.2291459156  TOTDOSX     33.2291459156


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000277 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69800858


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s     -0.00
  p    1.7313   1.5380    0.0014  -0.0001   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0039   0.0003  -0.00041 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0063   0.0001  -0.00039 -0.00001    -0.43 v+c   -0.44
 E_band         1.28433648 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.32 s      0.10
  p    2.7862   0.6779   -0.0039   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9165   2.5989   -0.1138  -0.0011   0.00533 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3236   3.9054   -0.1170  -0.0010   0.00532 -0.00009    -0.35 v+c   -0.25
 E_band         2.19886603 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.20 s      1.34
  p    2.6328   0.7422   -0.0024  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6756   3.5891   -0.0945  -0.0126   0.00235  0.00021     0.10 cor    1.33
  f    0.3911   0.0637    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  21.9090   4.9989   -0.0961  -0.0129   0.00235  0.00020    -1.11 v+c    0.22
 E_band         2.84806771 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.69 s      3.90
  p    2.5870   0.7805   -0.0014  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1422   4.6023    0.0774  -0.0375  -0.01258  0.00037     0.30 cor    3.88
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3157   6.0791    0.0767  -0.0384  -0.01258  0.00037    -2.39 v+c    1.49
 E_band         3.49024675 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.46 s      0.00
  p    1.6942   1.5403    0.0021   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00037  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum   4.2298   3.0006   -0.0002  -0.0003   0.00036  0.00000     0.47 v+c    0.47
 E_band         1.27500998 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.10 s     -0.08
  p    2.5116   0.7052    0.0033  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0770   0.0004  -0.00316  0.00005     0.01 cor   -0.08
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9140   3.9231    0.0806  -0.0000  -0.00317  0.00006     0.12 v+c    0.04
 E_band         2.17646796 [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    0.2353   0.5977    0.0009   0.0000  -0.00000 -0.00000     0.32 s     -0.30
  p    2.3914   0.7663    0.0032  -0.0002  -0.00008  0.00001     0.01 ns     0.00
  d   18.0737   3.5867    0.1052   0.0045  -0.00330 -0.00008    -0.04 cor   -0.29
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0926   5.0153    0.1088   0.0042  -0.00331 -0.00008     0.29 v+c   -0.01
 E_band         2.82226501 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.43 s     -5.51
  p    2.3664   0.8006    0.0020   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9570   4.6061   -0.0025   0.0534   0.02013 -0.00062    -0.46 cor   -5.49
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9393   6.0959   -0.0003   0.0544   0.02013 -0.00062     2.97 v+c   -2.52
 E_band         3.47084809 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2291   9.0000             0.0012           -0.00003
 E_band         4.89046871 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981990766311421     
 <SCF>:   QEL    21.905351344742947     
 <SCF>:   QEL    22.998852063468849     
 <SCF>:   QEL    24.079076347615509     
 <SCF>:   QEL    13.000613644978982     
 <SCF>:   QEL    21.923134362080322     
 <SCF>:   QEL    23.015340641245686     
 <SCF>:   QEL    24.095946238234564     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90535  -0.09465   0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00213
       5   721  13  13.00061   0.00061   0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09595   0.09595  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885128

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750674
 *******************************************************************************

     rms-error for type  1:  V =  1.1462D-04     B =  4.8587D-05
     rms-error for type  2:  V =  1.4050D-04     B =  1.5999D-05
     rms-error for type  3:  V =  8.5261D-05     B =  2.5902D-04
     rms-error for type  4:  V =  1.1912D-04     B =  1.7274D-04
     rms-error for type  5:  V =  1.3905D-04     B =  3.6701D-05
     rms-error for type  6:  V =  1.7595D-04     B =  1.0950D-04
     rms-error for type  7:  V =  9.5548D-05     B =  3.1427D-04
     rms-error for type  8:  V =  2.7441D-04     B =  3.2208D-04
     iter.  46     average:  V =  2.7441D-04     B =  3.2208D-04

     execution time for last iteration        11.098 sec


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


 *******************************************************************************
  46 ERR 0.274E-03 0.322E-03 EF  0.69801  0.00000 D  33.229 M   0.0012  -0.0000
     ETOT      -3090.29885128    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.392995     2     2    core     -
          Al     1  13   2  s  1/2      -6.754836     2     4    core     -
          Al     1  13   2  p  1/2      -3.997974
          Al     1  13   2  p  3/2      -3.965643     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631231     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142425     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698209
          Ti     2  22   2  p  3/2     -31.275212     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378135     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693765
          Ti     2  22   3  p  3/2      -1.645618     6    18    core     -

          V      3  23   1  s  1/2    -392.038887     2     2    core     -
          V      3  23   2  s  1/2     -42.994415     2     4    core     -
          V      3  23   2  p  1/2     -36.118748
          V      3  23   2  p  3/2     -35.598457     6    10    core     -
          V      3  23   3  s  1/2      -3.940205     2    12    core     -
          V      3  23   3  p  1/2      -2.083722
          V      3  23   3  p  3/2      -2.022255     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208763     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053864     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742101
          Cr     4  24   2  p  3/2     -40.108507     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402752     2     2    core     -
          Al     5  13   2  s  1/2      -6.762065     2     4    core     -
          Al     5  13   2  p  1/2      -4.005288
          Al     5  13   2  p  3/2      -3.972944     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641129     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153202     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708890
          Ti     6  22   2  p  3/2     -31.285898     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386272     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701220
          Ti     6  22   3  p  3/2      -1.653005     6    18    core     -

          V      7  23   1  s  1/2    -392.048475     2     2    core     -
          V      7  23   2  s  1/2     -43.004274     2     4    core     -
          V      7  23   2  p  1/2     -36.128572
          V      7  23   2  p  3/2     -35.608282     6    10    core     -
          V      7  23   3  s  1/2      -3.948305     2    12    core     -
          V      7  23   3  p  1/2      -2.091350
          V      7  23   3  p  3/2      -2.029828     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215092     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059843     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748107
          Cr     8  24   2  p  3/2     -40.114511     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498345     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467621
          Cr     8  24   3  p  3/2      -2.390858     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39299698      -345272.522    -0.997
   1   1s1/2  1/2  -1   2    -109.39299358       345272.522     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483821       -23341.052    -1.000
   1   2s1/2  1/2  -1   2      -6.75483464        23341.049     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96564456        -3544.821    -1.000
   1   2p3/2 -1/2  -2   3      -3.96564322        -1181.730    -0.333
   1   2p1/2 -1/2   1   5      -3.99797344        -6006.648     0.333
   1   2p3/2  1/2  -2   3      -3.96564188         1181.484     0.333
   1   2p1/2  1/2   1   2      -3.99797478         6006.893    -0.333
   1   2p3/2  3/2  -2   2      -3.96564054         3544.820     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (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    -355.63123065     -1761354.959    -0.992
   2   1s1/2  1/2  -1   1    -355.63123057      1761354.959     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14243775      -154129.369    -0.999
   2   2s1/2  1/2  -1   2     -38.14241188       154129.510     0.999
                                                      0.141    -0.000

   2   2p3/2 -3/2  -2  10     -31.27522216       -25846.268    -0.998
   2   2p3/2 -1/2  -2   3     -31.27521536        -8615.774    -0.333
   2   2p1/2 -1/2   1   5     -31.69820574       -45067.433     0.332
   2   2p3/2  1/2  -2   2     -31.27520857         8615.079     0.333
   2   2p1/2  1/2   1   2     -31.69821240        45068.104    -0.332
   2   2p3/2  3/2  -2   2     -31.27520177        25846.292     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817087       -21231.841    -1.000
   2   3s1/2  1/2  -1   3      -3.37809841        21231.799     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.64565264        -2968.836    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562920         -990.829    -0.332
   2   3p1/2 -1/2   1   5      -1.69375307        -5190.089     0.332
   2   3p3/2  1/2  -2   3      -1.64560579          988.396     0.335
   2   3p1/2  1/2   1   3      -1.69377656         5192.534    -0.334
   2   3p3/2  3/2  -2   3      -1.64558240         2968.824     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000029

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03888736     -2023733.341    -0.991
   3   1s1/2  1/2  -1   1    -392.03888651      2023733.385     0.991
                                                      0.043    -0.000

   3   2s1/2 -1/2  -1   7     -42.99458590      -180156.943    -0.998
   3   2s1/2  1/2  -1   3     -42.99424418       180158.830     0.998
                                                      1.887    -0.000

   3   2p3/2 -3/2  -2   9     -35.59859093       -30275.893    -0.998
   3   2p3/2 -1/2  -2   3     -35.59850135       -10096.387    -0.332
   3   2p1/2 -1/2   1   5     -36.11870406       -53009.188     0.331
   3   2p3/2  1/2  -2   3     -35.59841180        10087.654     0.333
   3   2p1/2  1/2   1   3     -36.11879174        53017.597    -0.332
   3   2p3/2  3/2  -2   3     -35.59832228        30276.212     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94064841       -25395.703    -1.000
   3   3s1/2  1/2  -1   3      -3.93976223        25395.095     1.000
                                                     -0.608     0.000

   3   3p3/2 -3/2  -2  14      -2.02268801        -3601.106    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239655        -1214.900    -0.321
   3   3p1/2 -1/2   1   5      -2.08357994        -6310.562     0.320
   3   3p3/2  1/2  -2   3      -2.02210784         1186.375     0.346
   3   3p1/2  1/2   1   3      -2.08386955         6339.227    -0.345
   3   3p3/2  3/2  -2   3      -2.02182182         3600.962     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.316
                                      (S)             1.323
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000240

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20876651     -2312160.162    -0.990
   4   1s1/2  1/2  -1   2    -430.20875911      2312160.358     0.990
                                                      0.196    -0.000

   4   2s1/2 -1/2  -1   7     -48.05445376      -209106.042    -0.998
   4   2s1/2  1/2  -1   3     -48.05327328       209112.613     0.998
                                                      6.572    -0.000

   4   2p3/2 -3/2  -2   9     -40.10897003       -35186.038    -0.998
   4   2p3/2 -1/2  -2   3     -40.10866133       -11743.254    -0.331
   4   2p1/2 -1/2   1   5     -40.74195095       -61869.377     0.330
   4   2p3/2  1/2  -2   3     -40.10835293        11714.536     0.334
   4   2p1/2  1/2   1   3     -40.74225254        61896.969    -0.333
   4   2p3/2  3/2  -2   3     -40.10804482        35187.147     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49446909       -29944.784    -1.000
   4   3s1/2  1/2  -1   3      -4.49170067        29941.892     1.000
                                                     -2.892     0.000

   4   3p3/2 -3/2  -2  14      -2.38724055        -4285.674    -1.000
   4   3p3/2 -1/2  -2   4      -2.38632279        -1472.901    -0.301
   4   3p1/2 -1/2   1   5      -2.46219584        -7519.127     0.301
   4   3p3/2  1/2  -2   4      -2.38542680         1388.330     0.364
   4   3p1/2  1/2   1   4      -2.46309599         7604.350    -0.364
   4   3p3/2  3/2  -2   3      -2.38455111         4285.021     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.858
                                      (S)             3.875
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000299

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40274946      -345274.008    -0.997
   5   1s1/2  1/2  -1   2    -109.40275417       345274.009     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76206312       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206771        23346.388     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97294086        -3546.097    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294263        -1181.871    -0.333
   5   2p1/2 -1/2   1   5      -4.00528848        -6009.074     0.333
   5   2p3/2  1/2  -2   2      -3.97294439         1182.194     0.333
   5   2p1/2  1/2   1   3      -4.00528672         6008.750    -0.333
   5   2p3/2  3/2  -2   2      -3.97294616         3546.097     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64113020     -1761354.237    -0.992
   6   1s1/2  1/2  -1   2    -355.64112724      1761354.249     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15319144      -154129.066    -0.999
   6   2s1/2  1/2  -1   2     -38.15321308       154128.931     0.999
                                                     -0.134     0.000

   6   2p3/2 -3/2  -2  10     -31.28588973       -25846.061    -0.998
   6   2p3/2 -1/2  -2   3     -31.28589499        -8615.080    -0.333
   6   2p1/2 -1/2   1   5     -31.70889269       -45067.614     0.332
   6   2p3/2  1/2  -2   2     -31.28590026         8615.619     0.333
   6   2p1/2  1/2   1   2     -31.70888755        45067.099    -0.332
   6   2p3/2  3/2  -2   2     -31.28590553        25846.038     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38624196       -21246.329    -1.000
   6   3s1/2  1/2  -1   3      -3.38630247        21246.375     1.000
                                                      0.046    -0.000

   6   3p3/2 -3/2  -2  14      -1.65297594        -2972.161    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299507         -989.730    -0.334
   6   3p1/2 -1/2   1   5      -1.70122958        -5198.008     0.334
   6   3p3/2  1/2  -2   3      -1.65301422          991.719     0.332
   6   3p1/2  1/2   1   3      -1.70121034         5196.004    -0.332
   6   3p3/2  3/2  -2   3      -1.65303338         2972.177     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.075
                                      (S)            -0.075
  *********************************************************


          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    -392.04847573     -2023733.456    -0.991
   7   1s1/2  1/2  -1   1    -392.04847504      2023733.452     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00423155      -180158.164    -0.998
   7   2s1/2  1/2  -1   3     -43.00431594       180157.698     0.998
                                                     -0.466     0.000

   7   2p3/2 -3/2  -2   9     -35.60824891       -30276.034    -0.998
   7   2p3/2 -1/2  -2   3     -35.60827088       -10090.927    -0.333
   7   2p1/2 -1/2   1   5     -36.12858258       -53014.318     0.332
   7   2p3/2  1/2  -2   3     -35.60829286        10093.070     0.333
   7   2p1/2  1/2   1   3     -36.12856107        53012.256    -0.332
   7   2p3/2  3/2  -2   2     -35.60831483        30275.954     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94819648       -25406.412    -1.000
   7   3s1/2  1/2  -1   3      -3.94841288        25406.565     1.000
                                                      0.153    -0.000

   7   3p3/2 -3/2  -2  14      -2.02972291        -3603.706    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979292        -1197.794    -0.336
   7   3p1/2 -1/2   1   5      -2.09138577        -6333.235     0.336
   7   3p3/2  1/2  -2   3      -2.02986309         1204.725     0.330
   7   3p1/2  1/2   1   3      -2.09131535         6326.264    -0.330
   7   3p3/2  3/2  -2   3      -2.02993342         3603.746     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.315
                                      (S)            -0.317
  *********************************************************


          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    -430.21508822     -2312161.488    -0.990
   8   1s1/2  1/2  -1   2    -430.21509661      2312161.222     0.990
                                                     -0.266     0.000

   8   2s1/2 -1/2  -1   7     -48.05901913      -209114.415    -0.998
   8   2s1/2  1/2  -1   3     -48.06066653       209105.246     0.998
                                                     -9.170     0.000

   8   2p3/2 -3/2  -2   9     -40.11386530       -35187.489    -0.998
   8   2p3/2 -1/2  -2   3     -40.11429490       -11708.936    -0.334
   8   2p1/2 -1/2   1   5     -40.74831804       -61902.602     0.333
   8   2p3/2  1/2  -2   3     -40.11472507        11748.993     0.331
   8   2p1/2  1/2   1   3     -40.74789739        61864.117    -0.330
   8   2p3/2  3/2  -2   3     -40.11515581        35185.941     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49641064       -29947.301    -1.000
   8   3s1/2  1/2  -1   3      -4.50027892        29951.251     1.000
                                                      3.950    -0.000

   8   3p3/2 -3/2  -2  14      -2.38897765        -4286.474    -1.000
   8   3p3/2 -1/2  -2   4      -2.39019072        -1374.057    -0.376
   8   3p1/2 -1/2   1   5      -2.46829111        -7621.928     0.376
   8   3p3/2  1/2  -2   4      -2.39144285         1492.351     0.289
   8   3p1/2  1/2   1   4      -2.46703327         7502.741    -0.288
   8   3p3/2  3/2  -2   3      -2.39273810         4287.367     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.461
                                      (S)            -5.485
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000390


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755042
                  INT       -0.0317755042     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000183632
                  INT       -0.0000183632     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003834
                  INT        0.0000003834     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358756791
                  INT       -0.0358756791     RAT   1.0000000000
 IT   2  spin     DNS        0.0000129551
                  INT        0.0000129551     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171401
                  INT       -0.0000171401     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139145541
                  INT       -0.0139145541     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006597423
                  INT       -0.0006597423     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000205620
                  INT        0.0000205620     RAT   1.0000000000
 IT   4  charge   DNS        0.0063980385
                  INT        0.0063980385     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011916510
                  INT       -0.0011916510     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000079522
                  INT        0.0000079522     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306891
                  INT       -0.0322306891     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000137108
                  INT       -0.0000137108     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002079
                  INT       -0.0000002079     RAT   0.9999999997
 IT   6  charge   DNS       -0.0443904757
                  INT       -0.0443904757     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001186846
                  INT       -0.0001186846     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000091312
                  INT        0.0000091312     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304573438
                  INT       -0.0304573438     RAT   1.0000000000
 IT   7  spin     DNS        0.0002181902
                  INT        0.0002181902     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000128300
                  INT       -0.0000128300     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100182984
                  INT       -0.0100182984     RAT   1.0000000000
 IT   8  spin     DNS        0.0015609644
                  INT        0.0015609644     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000414908
                  INT       -0.0000414908     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999864436
 <SCF>:     TOTDOSEF    33.2292572753  TOTDOSEFX   33.2292572753

 <CHRDNS>:  TOTNOS       8.9999864436  DQ          -0.0000135564
 <CHRDNS>:  TOTDOS      33.2292572753  TOTDOSX     33.2292572753


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001356 els.
 E_F CORRECTION      0.00000041
 NEW FERMI ENERGY    0.69800899


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s     -0.00
  p    1.7313   1.5380    0.0013  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0039   0.0002  -0.00041 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0062   0.0001  -0.00039 -0.00001    -0.43 v+c   -0.44
 E_band         1.28433850 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.32 s      0.10
  p    2.7862   0.6779   -0.0040   0.0000   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9165   2.5989   -0.1135  -0.0011   0.00531 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3237   3.9054   -0.1168  -0.0010   0.00530 -0.00009    -0.35 v+c   -0.25
 E_band         2.19886755 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.19 s      1.32
  p    2.6328   0.7422   -0.0025  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6757   3.5891   -0.0945  -0.0125   0.00237  0.00020     0.10 cor    1.32
  f    0.3911   0.0637    0.0010   0.0001  -0.00009  0.00000   -0.00
 sum  21.9091   4.9989   -0.0962  -0.0127   0.00237  0.00020    -1.10 v+c    0.21
 E_band         2.84806953 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.68 s      3.88
  p    2.5870   0.7805   -0.0015  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1424   4.6023    0.0767  -0.0373  -0.01249  0.00037     0.30 cor    3.86
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3159   6.0791    0.0760  -0.0382  -0.01250  0.00037    -2.38 v+c    1.48
 E_band         3.49023814 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.45 s      0.00
  p    1.6942   1.5403    0.0021   0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00037  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0007  -0.0002   0.00007 -0.00000    0.00
 sum   4.2298   3.0006   -0.0002  -0.0003   0.00036  0.00000     0.46 v+c    0.47
 E_band         1.27501214 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.09 s     -0.08
  p    2.5116   0.7052    0.0032  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0764   0.0004  -0.00315  0.00005     0.01 cor   -0.07
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9141   3.9231    0.0799  -0.0001  -0.00315  0.00006     0.11 v+c    0.04
 E_band         2.17646793 [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    0.2353   0.5977    0.0009   0.0000  -0.00000 -0.00000     0.33 s     -0.32
  p    2.3914   0.7663    0.0032  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   18.0737   3.5867    0.1046   0.0046  -0.00325 -0.00008    -0.04 cor   -0.31
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0926   5.0153    0.1081   0.0043  -0.00327 -0.00008     0.30 v+c   -0.02
 E_band         2.82226803 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.41 s     -5.49
  p    2.3664   0.8006    0.0019   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9571   4.6061   -0.0026   0.0531   0.02005 -0.00062    -0.46 cor   -5.46
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9394   6.0960   -0.0004   0.0542   0.02005 -0.00062     2.95 v+c   -2.51
 E_band         3.47085669 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0012           -0.00003
 E_band         4.89047110 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981995085589666     
 <SCF>:   QEL    21.905350821545795     
 <SCF>:   QEL    22.998852547512392     
 <SCF>:   QEL    24.079057779164820     
 <SCF>:   QEL    13.000618363733739     
 <SCF>:   QEL    21.923131393148328     
 <SCF>:   QEL    23.015343229818281     
 <SCF>:   QEL    24.095957783637616     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90535  -0.09465   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07906   0.07906   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09596   0.09596   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885127

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  1.3907D-04     B =  4.3672D-05
     rms-error for type  2:  V =  1.4497D-04     B =  1.3095D-05
     rms-error for type  3:  V =  8.8453D-05     B =  2.4505D-04
     rms-error for type  4:  V =  2.3351D-04     B =  1.7709D-04
     rms-error for type  5:  V =  1.2012D-04     B =  3.2857D-05
     rms-error for type  6:  V =  9.7797D-05     B =  1.0135D-04
     rms-error for type  7:  V =  9.0805D-05     B =  2.9343D-04
     rms-error for type  8:  V =  1.6629D-04     B =  3.0833D-04
     iter.  47     average:  V =  2.3351D-04     B =  3.0833D-04

     execution time for last iteration        11.182 sec


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


 *******************************************************************************
  47 ERR 0.234E-03 0.308E-03 EF  0.69801  0.00000 D  33.229 M   0.0012  -0.0000
     ETOT      -3090.29885127    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393012     2     2    core     -
          Al     1  13   2  s  1/2      -6.754838     2     4    core     -
          Al     1  13   2  p  1/2      -3.997976
          Al     1  13   2  p  3/2      -3.965645     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631286     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142453     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698240
          Ti     2  22   2  p  3/2     -31.275243     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378137     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693767
          Ti     2  22   3  p  3/2      -1.645620     6    18    core     -

          V      3  23   1  s  1/2    -392.038931     2     2    core     -
          V      3  23   2  s  1/2     -42.994436     2     4    core     -
          V      3  23   2  p  1/2     -36.118772
          V      3  23   2  p  3/2     -35.598481     6    10    core     -
          V      3  23   3  s  1/2      -3.940206     2    12    core     -
          V      3  23   3  p  1/2      -2.083723
          V      3  23   3  p  3/2      -2.022255     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208842     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742145
          Cr     4  24   2  p  3/2     -40.108551     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493086     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462626
          Cr     4  24   3  p  3/2      -2.385897     6    18    core     -

          Al     5  13   1  s  1/2    -109.402766     2     2    core     -
          Al     5  13   2  s  1/2      -6.762067     2     4    core     -
          Al     5  13   2  p  1/2      -4.005290
          Al     5  13   2  p  3/2      -3.972946     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641175     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708914
          Ti     6  22   2  p  3/2     -31.285921     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386274     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701221
          Ti     6  22   3  p  3/2      -1.653006     6    18    core     -

          V      7  23   1  s  1/2    -392.048515     2     2    core     -
          V      7  23   2  s  1/2     -43.004291     2     4    core     -
          V      7  23   2  p  1/2     -36.128592
          V      7  23   2  p  3/2     -35.608302     6    10    core     -
          V      7  23   3  s  1/2      -3.948305     2    12    core     -
          V      7  23   3  p  1/2      -2.091350
          V      7  23   3  p  3/2      -2.029828     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215175     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059881     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748152
          Cr     8  24   2  p  3/2     -40.114555     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498345     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467622
          Cr     8  24   3  p  3/2      -2.390858     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301389      -345272.544    -0.997
   1   1s1/2  1/2  -1   2    -109.39301025       345272.544     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75484000       -23341.056    -1.000
   1   2s1/2  1/2  -1   2      -6.75483616        23341.053     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96564675        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96564530        -1181.741    -0.333
   1   2p1/2 -1/2   1   5      -3.99797542        -6006.640     0.333
   1   2p3/2  1/2  -2   3      -3.96564384         1181.474     0.333
   1   2p1/2  1/2   1   2      -3.99797688         6006.907    -0.333
   1   2p3/2  3/2  -2   2      -3.96564239         3544.822     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    -355.63128585     -1761354.996    -0.992
   2   1s1/2  1/2  -1   1    -355.63128584      1761354.995     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14246583      -154129.427    -0.999
   2   2s1/2  1/2  -1   2     -38.14243955       154129.570     0.999
                                                      0.143    -0.000

   2   2p3/2 -3/2  -2  10     -31.27525333       -25846.280    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524643        -8615.784    -0.333
   2   2p1/2 -1/2   1   5     -31.69823694       -45067.450     0.332
   2   2p3/2  1/2  -2   2     -31.27523953         8615.078     0.333
   2   2p1/2  1/2   1   2     -31.69824370        45068.131    -0.332
   2   2p3/2  3/2  -2   2     -31.27523264        25846.305     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817417       -21231.872    -1.000
   2   3s1/2  1/2  -1   3      -3.37810049        21231.829     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.64565523        -2968.842    -1.000
   2   3p3/2 -1/2  -2   3      -1.64563140         -990.851    -0.332
   2   3p1/2 -1/2   1   5      -1.69375499        -5190.080     0.332
   2   3p3/2  1/2  -2   3      -1.64560760          988.378     0.335
   2   3p1/2  1/2   1   3      -1.69377887         5192.565    -0.334
   2   3p3/2  3/2  -2   3      -1.64558382         2968.830     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.100
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000030

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893122     -2023733.373    -0.991
   3   1s1/2  1/2  -1   1    -392.03893037      2023733.415     0.991
                                                      0.042    -0.000

   3   2s1/2 -1/2  -1   7     -42.99460418      -180157.013    -0.998
   3   2s1/2  1/2  -1   3     -42.99426879       180158.864     0.998
                                                      1.852    -0.000

   3   2p3/2 -3/2  -2   9     -35.59861253       -30275.907    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852461       -10096.310    -0.332
   3   2p1/2 -1/2   1   5     -36.11872918       -53009.285     0.331
   3   2p3/2  1/2  -2   3     -35.59843673        10087.739     0.333
   3   2p1/2  1/2   1   3     -36.11881523        53017.539    -0.332
   3   2p3/2  3/2  -2   3     -35.59834887        30276.221     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94064087       -25395.718    -1.000
   3   3s1/2  1/2  -1   3      -3.93977112        25395.122     1.000
                                                     -0.596     0.000

   3   3p3/2 -3/2  -2  14      -2.02268038        -3601.109    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239438        -1214.626    -0.321
   3   3p1/2 -1/2   1   5      -2.08358301        -6310.846     0.321
   3   3p3/2  1/2  -2   3      -2.02211103         1186.630     0.345
   3   3p1/2  1/2   1   3      -2.08386724         6338.979    -0.345
   3   3p3/2  3/2  -2   3      -2.02183026         3600.968     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.291
                                      (S)             1.298
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000235

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20884590     -2312160.217    -0.990
   4   1s1/2  1/2  -1   2    -430.20883856      2312160.410     0.990
                                                      0.194    -0.000

   4   2s1/2 -1/2  -1   7     -48.05448607      -209106.177    -0.998
   4   2s1/2  1/2  -1   3     -48.05331711       209112.684     0.998
                                                      6.506    -0.000

   4   2p3/2 -3/2  -2   9     -40.10900879       -35186.065    -0.998
   4   2p3/2 -1/2  -2   3     -40.10870311       -11743.121    -0.331
   4   2p1/2 -1/2   1   5     -40.74199613       -61869.550     0.330
   4   2p3/2  1/2  -2   3     -40.10839771        11714.683     0.334
   4   2p1/2  1/2   1   3     -40.74229478        61896.873    -0.333
   4   2p3/2  3/2  -2   3     -40.10809260        35187.164     0.998
                                                     -0.017    -0.000

   4   3s1/2 -1/2  -1  11      -4.49445697       -29944.797    -1.000
   4   3s1/2  1/2  -1   3      -4.49171478        29941.943     1.000
                                                     -2.854     0.000

   4   3p3/2 -3/2  -2  14      -2.38722882        -4285.676    -1.000
   4   3p3/2 -1/2  -2   4      -2.38631986        -1472.466    -0.302
   4   3p1/2 -1/2   1   5      -2.46220064        -7519.579     0.302
   4   3p3/2  1/2  -2   4      -2.38543225         1388.688     0.364
   4   3p1/2  1/2   1   4      -2.46309236         7604.001    -0.363
   4   3p3/2  3/2  -2   3      -2.38456456         4285.032     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.829
                                      (S)             3.846
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000296

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40276336      -345274.028    -0.997
   5   1s1/2  1/2  -1   2    -109.40276779       345274.029     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.76206523       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206951        23346.388     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97294314        -3546.098    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294478        -1181.882    -0.333
   5   2p1/2 -1/2   1   5      -4.00529052        -6009.064     0.333
   5   2p3/2  1/2  -2   2      -3.97294642         1182.183     0.333
   5   2p1/2  1/2   1   3      -4.00528888         6008.763    -0.333
   5   2p3/2  3/2  -2   2      -3.97294806         3546.098     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64117639     -1761354.272    -0.992
   6   1s1/2  1/2  -1   2    -355.64117353      1761354.284     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15321347      -154129.112    -0.999
   6   2s1/2  1/2  -1   2     -38.15323283       154128.991     0.999
                                                     -0.121     0.000

   6   2p3/2 -3/2  -2  10     -31.28591433       -25846.071    -0.998
   6   2p3/2 -1/2  -2   3     -31.28591901        -8615.114    -0.333
   6   2p1/2 -1/2   1   5     -31.70891633       -45067.605     0.332
   6   2p3/2  1/2  -2   2     -31.28592369         8615.593     0.333
   6   2p1/2  1/2   1   2     -31.70891177        45067.148    -0.332
   6   2p3/2  3/2  -2   2     -31.28592838        25846.050     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38624678       -21246.347    -1.000
   6   3s1/2  1/2  -1   3      -3.38630055        21246.391     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  14      -1.65298038        -2972.165    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299731         -989.845    -0.334
   6   3p1/2 -1/2   1   5      -1.70122966        -5197.900     0.334
   6   3p3/2  1/2  -2   3      -1.65301425          991.605     0.332
   6   3p1/2  1/2   1   3      -1.70121263         5196.125    -0.332
   6   3p3/2  3/2  -2   3      -1.65303120         2972.180     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04851513     -2023733.488    -0.991
   7   1s1/2  1/2  -1   1    -392.04851441      2023733.484     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00424490      -180158.235    -0.998
   7   2s1/2  1/2  -1   3     -43.00433692       180157.727     0.998
                                                     -0.509     0.000

   7   2p3/2 -3/2  -2   9     -35.60826565       -30276.048    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828962       -10090.833    -0.333
   7   2p1/2 -1/2   1   5     -36.12860349       -53014.430     0.332
   7   2p3/2  1/2  -2   3     -35.60831359        10093.171     0.333
   7   2p1/2  1/2   1   3     -36.12858003        53012.181    -0.332
   7   2p3/2  3/2  -2   2     -35.60833756        30275.962     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94818647       -25406.416    -1.000
   7   3s1/2  1/2  -1   3      -3.94842263        25406.583     1.000
                                                      0.168    -0.000

   7   3p3/2 -3/2  -2  14      -2.02971311        -3603.707    -1.000
   7   3p3/2 -1/2  -2   3      -2.02978953        -1197.480    -0.337
   7   3p1/2 -1/2   1   5      -2.09138892        -6333.554     0.336
   7   3p3/2  1/2  -2   3      -2.02986613         1205.047     0.330
   7   3p1/2  1/2   1   3      -2.09131205         6325.945    -0.330
   7   3p3/2  3/2  -2   3      -2.02994293         3603.750     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.344
                                      (S)            -0.346
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000046

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21517042     -2312161.545    -0.990
   8   1s1/2  1/2  -1   2    -430.21517875      2312161.280     0.990
                                                     -0.265     0.000

   8   2s1/2 -1/2  -1   7     -48.05906158      -209114.501    -0.998
   8   2s1/2  1/2  -1   3     -48.06070111       209105.374     0.998
                                                     -9.127     0.000

   8   2p3/2 -3/2  -2   9     -40.11391237       -35187.509    -0.998
   8   2p3/2 -1/2  -2   3     -40.11433992       -11709.039    -0.334
   8   2p1/2 -1/2   1   5     -40.74836148       -61902.550     0.333
   8   2p3/2  1/2  -2   3     -40.11476803        11748.905     0.331
   8   2p1/2  1/2   1   3     -40.74794284        61864.250    -0.330
   8   2p3/2  3/2  -2   3     -40.11519671        35185.967     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49642074       -29947.336    -1.000
   8   3s1/2  1/2  -1   3      -4.50026982        29951.277     1.000
                                                      3.941    -0.000

   8   3p3/2 -3/2  -2  14      -2.38898756        -4286.481    -1.000
   8   3p3/2 -1/2  -2   4      -2.39019470        -1374.315    -0.376
   8   3p1/2 -1/2   1   5      -2.46828807        -7621.681     0.375
   8   3p3/2  1/2  -2   4      -2.39144053         1492.011     0.289
   8   3p1/2  1/2   1   4      -2.46703655         7503.094    -0.289
   8   3p3/2  3/2  -2   3      -2.39272903         4287.372     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.427
                                      (S)            -5.451
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000387


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755405
                  INT       -0.0317755405     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000184371
                  INT       -0.0000184371     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003929
                  INT        0.0000003929     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358758467
                  INT       -0.0358758467     RAT   1.0000000000
 IT   2  spin     DNS        0.0000128131
                  INT        0.0000128131     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171555
                  INT       -0.0000171555     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146558
                  INT       -0.0139146558     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006540060
                  INT       -0.0006540060     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000201908
                  INT        0.0000201908     RAT   1.0000000000
 IT   4  charge   DNS        0.0063982677
                  INT        0.0063982677     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011849447
                  INT       -0.0011849447     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000077975
                  INT        0.0000077975     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307191
                  INT       -0.0322307191     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000137270
                  INT       -0.0000137270     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001990
                  INT       -0.0000001990     RAT   1.0000000003
 IT   6  charge   DNS       -0.0443905835
                  INT       -0.0443905835     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001192736
                  INT       -0.0001192736     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000090510
                  INT        0.0000090510     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304574291
                  INT       -0.0304574291     RAT   1.0000000000
 IT   7  spin     DNS        0.0002199560
                  INT        0.0002199560     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000131087
                  INT       -0.0000131087     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100186013
                  INT       -0.0100186013     RAT   1.0000000000
 IT   8  spin     DNS        0.0015496569
                  INT        0.0015496569     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000413774
                  INT       -0.0000413774     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999864328
 <SCF>:     TOTDOSEF    33.2292498602  TOTDOSEFX   33.2292498602

 <CHRDNS>:  TOTNOS       8.9999864328  DQ          -0.0000135672
 <CHRDNS>:  TOTDOS      33.2292498602  TOTDOSX     33.2292498602


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001357 els.
 E_F CORRECTION      0.00000041
 NEW FERMI ENERGY    0.69800940


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s     -0.00
  p    1.7313   1.5380    0.0013  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0038   0.0002  -0.00041 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0061   0.0001  -0.00039 -0.00001    -0.44 v+c   -0.44
 E_band         1.28434049 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.32 s      0.10
  p    2.7862   0.6779   -0.0040   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9166   2.5988   -0.1131  -0.0012   0.00527 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3237   3.9053   -0.1165  -0.0010   0.00526 -0.00009    -0.35 v+c   -0.25
 E_band         2.19886665 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.18 s      1.30
  p    2.6328   0.7422   -0.0026  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6757   3.5891   -0.0944  -0.0123   0.00239  0.00020     0.10 cor    1.29
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9091   4.9988   -0.0963  -0.0126   0.00239  0.00020    -1.09 v+c    0.20
 E_band         2.84806854 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.67 s      3.85
  p    2.5870   0.7805   -0.0015  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1423   4.6023    0.0757  -0.0370  -0.01238  0.00037     0.29 cor    3.83
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3158   6.0791    0.0749  -0.0379  -0.01238  0.00037    -2.37 v+c    1.46
 E_band         3.49024545 [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    0.2243   1.0450    0.0008   0.0001  -0.00000 -0.00000     0.45 s      0.00
  p    1.6942   1.5403    0.0020   0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00036  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2298   3.0006   -0.0003  -0.0003   0.00035  0.00000     0.45 v+c    0.46
 E_band         1.27501442 [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    0.2362   0.5564    0.0010   0.0000  -0.00000 -0.00000     0.08 s     -0.06
  p    2.5116   0.7052    0.0031  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0755   0.0003  -0.00313  0.00005     0.01 cor   -0.06
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9141   3.9231    0.0790  -0.0001  -0.00314  0.00006     0.10 v+c    0.04
 E_band         2.17646820 [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    0.2353   0.5977    0.0009   0.0000  -0.00000 -0.00000     0.34 s     -0.35
  p    2.3914   0.7663    0.0031  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   18.0737   3.5867    0.1038   0.0048  -0.00319 -0.00009    -0.04 cor   -0.34
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0926   5.0153    0.1072   0.0045  -0.00321 -0.00008     0.31 v+c   -0.03
 E_band         2.82226769 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.38 s     -5.45
  p    2.3664   0.8006    0.0018   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9572   4.6061   -0.0027   0.0528   0.01994 -0.00061    -0.45 cor   -5.43
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9395   6.0960   -0.0006   0.0539   0.01994 -0.00062     2.92 v+c   -2.51
 E_band         3.47085544 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0013           -0.00003
 E_band         4.89047333 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981999433385072     
 <SCF>:   QEL    21.905345350369320     
 <SCF>:   QEL    22.998847448585316     
 <SCF>:   QEL    24.079067826978306     
 <SCF>:   QEL    13.000623942371632     
 <SCF>:   QEL    21.923129030831898     
 <SCF>:   QEL    23.015340611649641     
 <SCF>:   QEL    24.095952244255521     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800   0.00000    1  -0.00305   0.00213
       2   721  22  21.90535  -0.09465   0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09595   0.09595   0.00000    2   0.00305  -0.00213

     total energy       -3090.29885126

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  1.4471D-04     B =  3.6799D-05
     rms-error for type  2:  V =  5.8290D-05     B =  1.0243D-05
     rms-error for type  3:  V =  6.1404D-05     B =  2.2533D-04
     rms-error for type  4:  V =  1.1712D-04     B =  1.8463D-04
     rms-error for type  5:  V =  1.5158D-04     B =  2.7628D-05
     rms-error for type  6:  V =  7.2427D-05     B =  8.9804D-05
     rms-error for type  7:  V =  7.4870D-05     B =  2.6395D-04
     rms-error for type  8:  V =  1.9310D-04     B =  2.8925D-04
     iter.  48     average:  V =  1.9310D-04     B =  2.8925D-04

     execution time for last iteration        11.113 sec


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


 *******************************************************************************
  48 ERR 0.193E-03 0.289E-03 EF  0.69801  0.00000 D  33.229 M   0.0013  -0.0000
     ETOT      -3090.29885126    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393024     2     2    core     -
          Al     1  13   2  s  1/2      -6.754838     2     4    core     -
          Al     1  13   2  p  1/2      -3.997977
          Al     1  13   2  p  3/2      -3.965645     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631324     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142472     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698262
          Ti     2  22   2  p  3/2     -31.275264     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378139     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693768
          Ti     2  22   3  p  3/2      -1.645620     6    18    core     -

          V      3  23   1  s  1/2    -392.038962     2     2    core     -
          V      3  23   2  s  1/2     -42.994452     2     4    core     -
          V      3  23   2  p  1/2     -36.118789
          V      3  23   2  p  3/2     -35.598498     6    10    core     -
          V      3  23   3  s  1/2      -3.940206     2    12    core     -
          V      3  23   3  p  1/2      -2.083723
          V      3  23   3  p  3/2      -2.022255     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208900     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053929     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742176
          Cr     4  24   2  p  3/2     -40.108582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493086     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462626
          Cr     4  24   3  p  3/2      -2.385897     6    18    core     -

          Al     5  13   1  s  1/2    -109.402775     2     2    core     -
          Al     5  13   2  s  1/2      -6.762068     2     4    core     -
          Al     5  13   2  p  1/2      -4.005290
          Al     5  13   2  p  3/2      -3.972946     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641208     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153237     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708931
          Ti     6  22   2  p  3/2     -31.285938     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386274     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701222
          Ti     6  22   3  p  3/2      -1.653006     6    18    core     -

          V      7  23   1  s  1/2    -392.048543     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608316     6    10    core     -
          V      7  23   3  s  1/2      -3.948304     2    12    core     -
          V      7  23   3  p  1/2      -2.091350
          V      7  23   3  p  3/2      -2.029828     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059909     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748184
          Cr     8  24   2  p  3/2     -40.114586     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498345     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467622
          Cr     8  24   3  p  3/2      -2.390858     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302550      -345272.560    -0.997
   1   1s1/2  1/2  -1   2    -109.39302167       345272.560     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75484033       -23341.058    -1.000
   1   2s1/2  1/2  -1   2      -6.75483626        23341.056     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96564736        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96564581        -1181.750    -0.333
   1   2p1/2 -1/2   1   5      -3.99797586        -6006.634     0.333
   1   2p3/2  1/2  -2   3      -3.96564426         1181.466     0.333
   1   2p1/2  1/2   1   2      -3.99797741         6006.917    -0.333
   1   2p3/2  3/2  -2   2      -3.96564272         3544.823     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    -355.63132422     -1761355.021    -0.992
   2   1s1/2  1/2  -1   1    -355.63132425      1761355.020     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14248488      -154129.468    -0.999
   2   2s1/2  1/2  -1   2     -38.14245825       154129.614     0.999
                                                      0.145    -0.000

   2   2p3/2 -3/2  -2  10     -31.27527456       -25846.289    -0.998
   2   2p3/2 -1/2  -2   3     -31.27526758        -8615.791    -0.333
   2   2p1/2 -1/2   1   5     -31.69825817       -45067.462     0.332
   2   2p3/2  1/2  -2   2     -31.27526060         8615.077     0.333
   2   2p1/2  1/2   1   2     -31.69826501        45068.151    -0.332
   2   2p3/2  3/2  -2   2     -31.27525362        25846.314     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817593       -21231.892    -1.000
   2   3s1/2  1/2  -1   3      -3.37810123        21231.849     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.64565656        -2968.846    -1.000
   2   3p3/2 -1/2  -2   3      -1.64563240         -990.870    -0.332
   2   3p1/2 -1/2   1   5      -1.69375572        -5190.069     0.332
   2   3p3/2  1/2  -2   3      -1.64560827          988.362     0.335
   2   3p1/2  1/2   1   3      -1.69377993         5192.589    -0.334
   2   3p3/2  3/2  -2   3      -1.64558415         2968.834     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000030

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03896251     -2023733.396    -0.991
   3   1s1/2  1/2  -1   1    -392.03896166      2023733.438     0.991
                                                      0.041    -0.000

   3   2s1/2 -1/2  -1   7     -42.99461642      -180157.066    -0.998
   3   2s1/2  1/2  -1   3     -42.99428676       180158.886     0.998
                                                      1.820    -0.000

   3   2p3/2 -3/2  -2   9     -35.59862730       -30275.918    -0.998
   3   2p3/2 -1/2  -2   3     -35.59854088       -10096.239    -0.332
   3   2p1/2 -1/2   1   5     -36.11874709       -53009.370     0.331
   3   2p3/2  1/2  -2   3     -35.59845449        10087.815     0.333
   3   2p1/2  1/2   1   3     -36.11883167        53017.483    -0.332
   3   2p3/2  3/2  -2   3     -35.59836813        30276.226     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94063363       -25395.727    -1.000
   3   3s1/2  1/2  -1   3      -3.93977872        25395.142     1.000
                                                     -0.585     0.000

   3   3p3/2 -3/2  -2  14      -2.02267316        -3601.110    -1.000
   3   3p3/2 -1/2  -2   4      -2.02239208        -1214.379    -0.321
   3   3p1/2 -1/2   1   5      -2.08358543        -6311.100     0.321
   3   3p3/2  1/2  -2   3      -2.02211357         1186.861     0.345
   3   3p1/2  1/2   1   3      -2.08386481         6338.754    -0.345
   3   3p3/2  3/2  -2   3      -2.02183755         3600.972     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.270
                                      (S)             1.276
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000231

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20890320     -2312160.257    -0.990
   4   1s1/2  1/2  -1   2    -430.20889591      2312160.448     0.990
                                                      0.192    -0.000

   4   2s1/2 -1/2  -1   7     -48.05450791      -209106.283    -0.998
   4   2s1/2  1/2  -1   3     -48.05334956       209112.729     0.998
                                                      6.446    -0.000

   4   2p3/2 -3/2  -2   9     -40.10903560       -35186.086    -0.998
   4   2p3/2 -1/2  -2   3     -40.10873269       -11742.997    -0.331
   4   2p1/2 -1/2   1   5     -40.74202876       -61869.702     0.330
   4   2p3/2  1/2  -2   3     -40.10843007        11714.816     0.334
   4   2p1/2  1/2   1   3     -40.74232470        61896.778    -0.333
   4   2p3/2  3/2  -2   3     -40.10812772        35187.175     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49444493       -29944.801    -1.000
   4   3s1/2  1/2  -1   3      -4.49172693        29941.982     1.000
                                                     -2.820     0.000

   4   3p3/2 -3/2  -2  14      -2.38721721        -4285.676    -1.000
   4   3p3/2 -1/2  -2   4      -2.38631636        -1472.065    -0.302
   4   3p1/2 -1/2   1   5      -2.46220426        -7519.993     0.302
   4   3p3/2  1/2  -2   4      -2.38543648         1389.018     0.363
   4   3p1/2  1/2   1   4      -2.46308819         7603.675    -0.363
   4   3p3/2  3/2  -2   3      -2.38457619         4285.039     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.801
                                      (S)             3.818
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000294

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277293      -345274.043    -0.997
   5   1s1/2  1/2  -1   2    -109.40277712       345274.045     0.997
                                                      0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76206582       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206984        23346.387     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97294385        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294539        -1181.892    -0.333
   5   2p1/2 -1/2   1   5      -4.00529103        -6009.055     0.333
   5   2p3/2  1/2  -2   2      -3.97294692         1182.174     0.333
   5   2p1/2  1/2   1   3      -4.00528949         6008.773    -0.333
   5   2p3/2  3/2  -2   2      -3.97294846         3546.099     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64120910     -1761354.297    -0.992
   6   1s1/2  1/2  -1   2    -355.64120632      1761354.309     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322879      -154129.144    -0.999
   6   2s1/2  1/2  -1   2     -38.15324616       154129.034     0.999
                                                     -0.110     0.000

   6   2p3/2 -3/2  -2  10     -31.28593149       -25846.079    -0.998
   6   2p3/2 -1/2  -2   3     -31.28593566        -8615.143    -0.333
   6   2p1/2 -1/2   1   5     -31.70893263       -45067.595     0.332
   6   2p3/2  1/2  -2   7     -31.28593983         8615.570     0.333
   6   2p1/2  1/2   1   2     -31.70892857        45067.188    -0.332
   6   2p3/2  3/2  -2   2     -31.28594400        25846.060     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625023       -21246.359    -1.000
   6   3s1/2  1/2  -1   3      -3.38629812        21246.401     1.000
                                                      0.043    -0.000

   6   3p3/2 -3/2  -2  14      -1.65298360        -2972.167    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299861         -989.946    -0.334
   6   3p1/2 -1/2   1   5      -1.70122906        -5197.804     0.334
   6   3p3/2  1/2  -2   3      -1.65301362          991.506     0.332
   6   3p1/2  1/2   1   3      -1.70121396         5196.230    -0.332
   6   3p3/2  3/2  -2   3      -1.65302864         2972.182     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.055
                                      (S)            -0.055
  *********************************************************


          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    -392.04854364     -2023733.512    -0.991
   7   1s1/2  1/2  -1   1    -392.04854290      2023733.507     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00425371      -180158.291    -0.998
   7   2s1/2  1/2  -1   3     -43.00435249       180157.744     0.998
                                                     -0.546     0.000

   7   2p3/2 -3/2  -2   9     -35.60827708       -30276.059    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830281       -10090.750    -0.333
   7   2p1/2 -1/2   1   5     -36.12861859       -53014.527     0.332
   7   2p3/2  1/2  -2   3     -35.60832855        10093.259     0.333
   7   2p1/2  1/2   1   3     -36.12859339        53012.111    -0.332
   7   2p3/2  3/2  -2   2     -35.60835429        30275.966     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94817722       -25406.416    -1.000
   7   3s1/2  1/2  -1   3      -3.94843088        25406.597     1.000
                                                      0.181    -0.000

   7   3p3/2 -3/2  -2  14      -2.02970408        -3603.707    -1.000
   7   3p3/2 -1/2  -2   3      -2.02978617        -1197.202    -0.337
   7   3p1/2 -1/2   1   5      -2.09139135        -6333.837     0.337
   7   3p3/2  1/2  -2   3      -2.02986847         1205.332     0.330
   7   3p1/2  1/2   1   3      -2.09130876         6325.662    -0.329
   7   3p3/2  3/2  -2   3      -2.02995100         3603.753     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.369
                                      (S)            -0.371
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000050

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523010     -2312161.586    -0.990
   8   1s1/2  1/2  -1   2    -430.21523838      2312161.322     0.990
                                                     -0.264     0.000

   8   2s1/2 -1/2  -1   7     -48.05909315      -209114.560    -0.998
   8   2s1/2  1/2  -1   3     -48.06072501       209105.475     0.998
                                                     -9.085     0.000

   8   2p3/2 -3/2  -2   9     -40.11394713       -35187.522    -0.998
   8   2p3/2 -1/2  -2   3     -40.11437268       -11709.138    -0.334
   8   2p1/2 -1/2   1   5     -40.74839257       -61902.490     0.333
   8   2p3/2  1/2  -2   3     -40.11479878        11748.816     0.331
   8   2p1/2  1/2   1   3     -40.74797590        61864.370    -0.330
   8   2p3/2  3/2  -2   3     -40.11522544        35185.988     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49642995       -29947.362    -1.000
   8   3s1/2  1/2  -1   3      -4.50026041        29951.292     1.000
                                                      3.931    -0.000

   8   3p3/2 -3/2  -2  14      -2.38899663        -4286.486    -1.000
   8   3p3/2 -1/2  -2   4      -2.39019805        -1374.564    -0.375
   8   3p1/2 -1/2   1   5      -2.46828458        -7621.438     0.375
   8   3p3/2  1/2  -2   4      -2.39143778         1491.682     0.289
   8   3p1/2  1/2   1   4      -2.46703918         7503.432    -0.289
   8   3p3/2  3/2  -2   3      -2.39271975         4287.375     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.394
                                      (S)            -5.418
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755481
                  INT       -0.0317755481     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000184977
                  INT       -0.0000184977     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004013
                  INT        0.0000004013     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358760407
                  INT       -0.0358760407     RAT   1.0000000000
 IT   2  spin     DNS        0.0000126989
                  INT        0.0000126989     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171630
                  INT       -0.0000171630     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146965
                  INT       -0.0139146965     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006486785
                  INT       -0.0006486785     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000198549
                  INT        0.0000198549     RAT   1.0000000000
 IT   4  charge   DNS        0.0063984018
                  INT        0.0063984018     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011785612
                  INT       -0.0011785612     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000076601
                  INT        0.0000076601     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307287
                  INT       -0.0322307287     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000137362
                  INT       -0.0000137362     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001910
                  INT       -0.0000001910     RAT   1.0000000005
 IT   6  charge   DNS       -0.0443906437
                  INT       -0.0443906437     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001197458
                  INT       -0.0001197458     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000089761
                  INT        0.0000089761     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304574508
                  INT       -0.0304574508     RAT   1.0000000000
 IT   7  spin     DNS        0.0002214427
                  INT        0.0002214427     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000133510
                  INT       -0.0000133510     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100187589
                  INT       -0.0100187589     RAT   1.0000000000
 IT   8  spin     DNS        0.0015390254
                  INT        0.0015390254     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000412592
                  INT       -0.0000412592     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999819955
 <SCF>:     TOTDOSEF    33.2292622977  TOTDOSEFX   33.2292622977

 <CHRDNS>:  TOTNOS       8.9999819955  DQ          -0.0000180045
 <CHRDNS>:  TOTDOS      33.2292622977  TOTDOSX     33.2292622977


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001800 els.
 E_F CORRECTION      0.00000054
 NEW FERMI ENERGY    0.69800994


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s     -0.00
  p    1.7312   1.5380    0.0013  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0038   0.0002  -0.00041 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0060   0.0001  -0.00039 -0.00001    -0.44 v+c   -0.44
 E_band         1.28434245 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.33 s      0.10
  p    2.7862   0.6779   -0.0041   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9166   2.5988   -0.1128  -0.0012   0.00524 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3238   3.9053   -0.1162  -0.0010   0.00522 -0.00009    -0.35 v+c   -0.25
 E_band         2.19886654 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.17 s      1.28
  p    2.6328   0.7422   -0.0027  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6757   3.5891   -0.0944  -0.0121   0.00242  0.00020     0.10 cor    1.27
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9091   4.9988   -0.0963  -0.0124   0.00242  0.00019    -1.08 v+c    0.19
 E_band         2.84807106 [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    0.2104   0.6355   -0.0001  -0.0005   0.00000  0.00000    -2.65 s      3.82
  p    2.5870   0.7805   -0.0016  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1424   4.6023    0.0748  -0.0367  -0.01227  0.00036     0.29 cor    3.80
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3158   6.0791    0.0740  -0.0376  -0.01227  0.00036    -2.36 v+c    1.44
 E_band         3.49024962 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.44 s      0.01
  p    1.6942   1.5403    0.0020   0.0000  -0.00008  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00036  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2298   3.0006   -0.0003  -0.0003   0.00034  0.00000     0.45 v+c    0.45
 E_band         1.27501653 [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    0.2362   0.5564    0.0009   0.0000  -0.00000 -0.00000     0.07 s     -0.06
  p    2.5116   0.7052    0.0030  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0748   0.0003  -0.00311  0.00005     0.01 cor   -0.05
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9141   3.9231    0.0781  -0.0002  -0.00312  0.00006     0.09 v+c    0.04
 E_band         2.17646940 [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    0.2353   0.5977    0.0009   0.0000  -0.00000 -0.00000     0.35 s     -0.37
  p    2.3914   0.7663    0.0030  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   18.0737   3.5867    0.1031   0.0049  -0.00313 -0.00009    -0.04 cor   -0.37
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0925   5.0153    0.1063   0.0046  -0.00315 -0.00009     0.32 v+c   -0.05
 E_band         2.82226875 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.36 s     -5.42
  p    2.3664   0.8006    0.0017   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9573   4.6061   -0.0027   0.0525   0.01983 -0.00061    -0.45 cor   -5.39
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9395   6.0959   -0.0007   0.0536   0.01983 -0.00061     2.90 v+c   -2.50
 E_band         3.47085652 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0013           -0.00003
 E_band         4.89047691 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982001667259933     
 <SCF>:   QEL    21.905341108812433     
 <SCF>:   QEL    22.998847901229386     
 <SCF>:   QEL    24.079071050748318     
 <SCF>:   QEL    13.000626740120055     
 <SCF>:   QEL    21.923127707884170     
 <SCF>:   QEL    23.015339223090979     
 <SCF>:   QEL    24.095949814200459     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00063   0.00063  -0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09595   0.09595   0.00000    2   0.00305  -0.00213

     total energy       -3090.29885125

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  1.4272D-04     B =  3.1095D-05
     rms-error for type  2:  V =  7.8070D-05     B =  9.5863D-06
     rms-error for type  3:  V =  5.2793D-05     B =  2.0814D-04
     rms-error for type  4:  V =  7.0107D-05     B =  1.9135D-04
     rms-error for type  5:  V =  1.6812D-04     B =  2.3584D-05
     rms-error for type  6:  V =  5.4315D-05     B =  7.9510D-05
     rms-error for type  7:  V =  6.4801D-05     B =  2.3787D-04
     rms-error for type  8:  V =  1.9901D-04     B =  2.7401D-04
     iter.  49     average:  V =  1.9901D-04     B =  2.7401D-04

     execution time for last iteration        11.086 sec


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


 *******************************************************************************
  49 ERR 0.199E-03 0.274E-03 EF  0.69801  0.00000 D  33.229 M   0.0013  -0.0000
     ETOT      -3090.29885125    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393023     2     2    core     -
          Al     1  13   2  s  1/2      -6.754836     2     4    core     -
          Al     1  13   2  p  1/2      -3.997975
          Al     1  13   2  p  3/2      -3.965643     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631324     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142470     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698260
          Ti     2  22   2  p  3/2     -31.275263     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378137     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693767
          Ti     2  22   3  p  3/2      -1.645619     6    18    core     -

          V      3  23   1  s  1/2    -392.038963     2     2    core     -
          V      3  23   2  s  1/2     -42.994451     2     4    core     -
          V      3  23   2  p  1/2     -36.118789
          V      3  23   2  p  3/2     -35.598497     6    10    core     -
          V      3  23   3  s  1/2      -3.940205     2    12    core     -
          V      3  23   3  p  1/2      -2.083721
          V      3  23   3  p  3/2      -2.022254     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208904     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053930     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742179
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402775     2     2    core     -
          Al     5  13   2  s  1/2      -6.762066     2     4    core     -
          Al     5  13   2  p  1/2      -4.005289
          Al     5  13   2  p  3/2      -3.972944     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641208     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153237     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708930
          Ti     6  22   2  p  3/2     -31.285937     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386273     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701220
          Ti     6  22   3  p  3/2      -1.653005     6    18    core     -

          V      7  23   1  s  1/2    -392.048545     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608316     6    10    core     -
          V      7  23   3  s  1/2      -3.948303     2    12    core     -
          V      7  23   3  p  1/2      -2.091349
          V      7  23   3  p  3/2      -2.029827     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215239     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059911     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748186
          Cr     8  24   2  p  3/2     -40.114588     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498344     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467621
          Cr     8  24   3  p  3/2      -2.390857     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302523      -345272.563    -0.997
   1   1s1/2  1/2  -1   2    -109.39302133       345272.564     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483846       -23341.057    -1.000
   1   2s1/2  1/2  -1   2      -6.75483431        23341.055     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96564549        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96564391        -1181.753    -0.333
   1   2p1/2 -1/2   1   5      -3.99797392        -6006.630     0.333
   1   2p3/2  1/2  -2   3      -3.96564233         1181.463     0.333
   1   2p1/2  1/2   1   2      -3.99797551         6006.920    -0.333
   1   2p3/2  3/2  -2   2      -3.96564075         3544.823     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    -355.63132364     -1761355.023    -0.992
   2   1s1/2  1/2  -1   1    -355.63132369      1761355.022     0.992
                                                     -0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14248354      -154129.470    -0.999
   2   2s1/2  1/2  -1   2     -38.14245677       154129.616     0.999
                                                      0.146    -0.000

   2   2p3/2 -3/2  -2  10     -31.27527329       -25846.290    -0.998
   2   2p3/2 -1/2  -2   3     -31.27526627        -8615.793    -0.333
   2   2p1/2 -1/2   1   5     -31.69825684       -45067.461     0.332
   2   2p3/2  1/2  -2   2     -31.27525926         8615.075     0.333
   2   2p1/2  1/2   1   2     -31.69826372        45068.154    -0.332
   2   2p3/2  3/2  -2   2     -31.27525224        25846.315     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817475       -21231.889    -1.000
   2   3s1/2  1/2  -1   3      -3.37809962        21231.846     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.64565549        -2968.846    -1.000
   2   3p3/2 -1/2  -2   3      -1.64563119         -990.877    -0.332
   2   3p1/2 -1/2   1   5      -1.69375436        -5190.061     0.332
   2   3p3/2  1/2  -2   3      -1.64560692          988.355     0.335
   2   3p1/2  1/2   1   3      -1.69377871         5192.595    -0.334
   2   3p3/2  3/2  -2   3      -1.64558267         2968.833     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.102
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000030

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03896302     -2023733.398    -0.991
   3   1s1/2  1/2  -1   1    -392.03896216      2023733.439     0.991
                                                      0.041    -0.000

   3   2s1/2 -1/2  -1   7     -42.99461439      -180157.077    -0.998
   3   2s1/2  1/2  -1   3     -42.99428765       180158.881     0.998
                                                      1.804    -0.000

   3   2p3/2 -3/2  -2   9     -35.59862571       -30275.920    -0.998
   3   2p3/2 -1/2  -2   3     -35.59854006       -10096.202    -0.332
   3   2p1/2 -1/2   1   5     -36.11874703       -53009.407     0.331
   3   2p3/2  1/2  -2   3     -35.59845443        10087.852     0.333
   3   2p1/2  1/2   1   3     -36.11883086        53017.448    -0.332
   3   2p3/2  3/2  -2   3     -35.59836883        30276.225     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94062858       -25395.722    -1.000
   3   3s1/2  1/2  -1   3      -3.93978123        25395.143     1.000
                                                     -0.580     0.000

   3   3p3/2 -3/2  -2  14      -2.02266829        -3601.109    -1.000
   3   3p3/2 -1/2  -2   4      -2.02238971        -1214.252    -0.321
   3   3p1/2 -1/2   1   5      -2.08358542        -6311.226     0.321
   3   3p3/2  1/2  -2   3      -2.02211366         1186.977     0.345
   3   3p1/2  1/2   1   3      -2.08386234         6338.635    -0.345
   3   3p3/2  3/2  -2   3      -2.02184005         3600.972     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.258
                                      (S)             1.265
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000229

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20890759     -2312160.260    -0.990
   4   1s1/2  1/2  -1   2    -430.20890033      2312160.451     0.990
                                                      0.191    -0.000

   4   2s1/2 -1/2  -1   7     -48.05450669      -209106.307    -0.998
   4   2s1/2  1/2  -1   3     -48.05335410       209112.721     0.998
                                                      6.414    -0.000

   4   2p3/2 -3/2  -2   9     -40.10903539       -35186.091    -0.998
   4   2p3/2 -1/2  -2   3     -40.10873398       -11742.927    -0.331
   4   2p1/2 -1/2   1   5     -40.74203156       -61869.773     0.330
   4   2p3/2  1/2  -2   3     -40.10843286        11714.886     0.334
   4   2p1/2  1/2   1   3     -40.74232604        61896.714    -0.333
   4   2p3/2  3/2  -2   3     -40.10813201        35187.174     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49443729       -29944.792    -1.000
   4   3s1/2  1/2  -1   3      -4.49173257        29941.989     1.000
                                                     -2.803     0.000

   4   3p3/2 -3/2  -2  14      -2.38720990        -4285.674    -1.000
   4   3p3/2 -1/2  -2   4      -2.38631351        -1471.843    -0.302
   4   3p1/2 -1/2   1   5      -2.46220529        -7520.216     0.302
   4   3p3/2  1/2  -2   4      -2.38543790         1389.200     0.363
   4   3p1/2  1/2   1   4      -2.46308494         7603.492    -0.363
   4   3p3/2  3/2  -2   3      -2.38458169         4285.041     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.785
                                      (S)             3.802
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000293

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277291      -345274.046    -0.997
   5   1s1/2  1/2  -1   2    -109.40277702       345274.048     0.997
                                                      0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.76206414       -23346.383    -1.000
   5   2s1/2  1/2  -1   2      -6.76206807        23346.387     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97294218        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294368        -1181.896    -0.333
   5   2p1/2 -1/2   1   5      -4.00528928        -6009.051     0.333
   5   2p3/2  1/2  -2   2      -3.97294517         1182.170     0.333
   5   2p1/2  1/2   1   3      -4.00528778         6008.777    -0.333
   5   2p3/2  3/2  -2   2      -3.97294667         3546.099     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64120972     -1761354.299    -0.992
   6   1s1/2  1/2  -1   2    -355.64120698      1761354.311     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322839      -154129.145    -0.999
   6   2s1/2  1/2  -1   2     -38.15324488       154129.040     0.999
                                                     -0.104     0.000

   6   2p3/2 -3/2  -2  10     -31.28593114       -25846.079    -0.998
   6   2p3/2 -1/2  -2   3     -31.28593508        -8615.155    -0.333
   6   2p1/2 -1/2   1   5     -31.70893184       -45067.585     0.332
   6   2p3/2  1/2  -2   7     -31.28593903         8615.558     0.333
   6   2p1/2  1/2   1   2     -31.70892800        45067.200    -0.332
   6   2p3/2  3/2  -2   2     -31.28594297        25846.061     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625025       -21246.357    -1.000
   6   3s1/2  1/2  -1   3      -3.38629552        21246.398     1.000
                                                      0.042    -0.000

   6   3p3/2 -3/2  -2  14      -1.65298370        -2972.167    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299784         -989.990    -0.334
   6   3p1/2 -1/2   1   5      -1.70122743        -5197.758     0.334
   6   3p3/2  1/2  -2   3      -1.65301200          991.461     0.332
   6   3p1/2  1/2   1   3      -1.70121319         5196.273    -0.332
   6   3p3/2  3/2  -2   3      -1.65302616         2972.181     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.051
                                      (S)            -0.051
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04854558     -2023733.515    -0.991
   7   1s1/2  1/2  -1   1    -392.04854483      2023733.509     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00425237      -180158.304    -0.998
   7   2s1/2  1/2  -1   3     -43.00435434       180157.740     0.998
                                                     -0.564     0.000

   7   2p3/2 -3/2  -2   9     -35.60827627       -30276.062    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830284       -10090.709    -0.333
   7   2p1/2 -1/2   1   5     -36.12861946       -53014.568     0.332
   7   2p3/2  1/2  -2   3     -35.60832941        10093.300     0.333
   7   2p1/2  1/2   1   3     -36.12859345        53012.074    -0.332
   7   2p3/2  3/2  -2   2     -35.60835598        30275.966     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94817207       -25406.412    -1.000
   7   3s1/2  1/2  -1   3      -3.94843400        25406.599     1.000
                                                      0.187    -0.000

   7   3p3/2 -3/2  -2  14      -2.02969909        -3603.706    -1.000
   7   3p3/2 -1/2  -2   3      -2.02978385        -1197.071    -0.337
   7   3p1/2 -1/2   1   5      -2.09139176        -6333.968     0.337
   7   3p3/2  1/2  -2   3      -2.02986885         1205.466     0.330
   7   3p1/2  1/2   1   3      -2.09130646         6325.526    -0.329
   7   3p3/2  3/2  -2   3      -2.02995408         3603.753     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.381
                                      (S)            -0.383
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000052

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523484     -2312161.589    -0.990
   8   1s1/2  1/2  -1   2    -430.21524309      2312161.326     0.990
                                                     -0.263     0.000

   8   2s1/2 -1/2  -1   7     -48.05909732      -209114.555    -0.998
   8   2s1/2  1/2  -1   3     -48.06072422       209105.497     0.998
                                                     -9.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11395117       -35187.522    -0.998
   8   2p3/2 -1/2  -2   3     -40.11437543       -11709.199    -0.334
   8   2p1/2 -1/2   1   5     -40.74839407       -61902.436     0.333
   8   2p3/2  1/2  -2   3     -40.11480024        11748.756     0.331
   8   2p1/2  1/2   1   3     -40.74797866        61864.431    -0.330
   8   2p3/2  3/2  -2   3     -40.11522560        35185.992     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49643487       -29947.365    -1.000
   8   3s1/2  1/2  -1   3      -4.50025348        29951.286     1.000
                                                      3.921    -0.000

   8   3p3/2 -3/2  -2  14      -2.38900154        -4286.487    -1.000
   8   3p3/2 -1/2  -2   4      -2.39019933        -1374.721    -0.375
   8   3p1/2 -1/2   1   5      -2.46828149        -7621.279     0.375
   8   3p3/2  1/2  -2   4      -2.39143521         1491.474     0.289
   8   3p1/2  1/2   1   4      -2.46703996         7503.641    -0.289
   8   3p3/2  3/2  -2   3      -2.39271305         4287.373     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.376
                                      (S)            -5.399
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755454
                  INT       -0.0317755454     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000185167
                  INT       -0.0000185167     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004051
                  INT        0.0000004051     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358760289
                  INT       -0.0358760289     RAT   1.0000000000
 IT   2  spin     DNS        0.0000126601
                  INT        0.0000126601     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171547
                  INT       -0.0000171547     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139148142
                  INT       -0.0139148142     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006456942
                  INT       -0.0006456942     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000196825
                  INT        0.0000196825     RAT   1.0000000000
 IT   4  charge   DNS        0.0063984584
                  INT        0.0063984584     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011746971
                  INT       -0.0011746971     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000075928
                  INT        0.0000075928     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307280
                  INT       -0.0322307280     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000137312
                  INT       -0.0000137312     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001871
                  INT       -0.0000001871     RAT   1.0000000002
 IT   6  charge   DNS       -0.0443906323
                  INT       -0.0443906323     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001198735
                  INT       -0.0001198735     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000089333
                  INT        0.0000089333     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304574335
                  INT       -0.0304574335     RAT   1.0000000000
 IT   7  spin     DNS        0.0002220039
                  INT        0.0002220039     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000134572
                  INT       -0.0000134572     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100187208
                  INT       -0.0100187208     RAT   1.0000000000
 IT   8  spin     DNS        0.0015328363
                  INT        0.0015328363     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000411701
                  INT       -0.0000411701     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999793757
 <SCF>:     TOTDOSEF    33.2292281298  TOTDOSEFX   33.2292281298

 <CHRDNS>:  TOTNOS       8.9999793757  DQ          -0.0000206243
 <CHRDNS>:  TOTDOS      33.2292281298  TOTDOSX     33.2292281298


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002062 els.
 E_F CORRECTION      0.00000062
 NEW FERMI ENERGY    0.69801056


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s     -0.00
  p    1.7312   1.5380    0.0012  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0038   0.0002  -0.00041 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0010   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0060   0.0001  -0.00039 -0.00001    -0.44 v+c   -0.44
 E_band         1.28434394 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.33 s      0.10
  p    2.7862   0.6779   -0.0041   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9166   2.5988   -0.1125  -0.0012   0.00521 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0010   0.0002  -0.00009  0.00000   -0.00
 sum  19.3237   3.9053   -0.1160  -0.0010   0.00520 -0.00009    -0.36 v+c   -0.25
 E_band         2.19886833 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.16 s      1.27
  p    2.6328   0.7422   -0.0027  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6757   3.5891   -0.0943  -0.0121   0.00242  0.00019     0.09 cor    1.26
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9091   4.9988   -0.0963  -0.0123   0.00243  0.00019    -1.07 v+c    0.19
 E_band         2.84807174 [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    0.2104   0.6355   -0.0001  -0.0004   0.00000  0.00000    -2.65 s      3.80
  p    2.5870   0.7805   -0.0016  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1423   4.6023    0.0743  -0.0366  -0.01221  0.00036     0.29 cor    3.78
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3158   6.0791    0.0734  -0.0375  -0.01221  0.00036    -2.36 v+c    1.43
 E_band         3.49025401 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.44 s      0.01
  p    1.6942   1.5403    0.0020   0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00035  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2298   3.0006   -0.0004  -0.0003   0.00034  0.00000     0.44 v+c    0.45
 E_band         1.27501801 [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    0.2362   0.5564    0.0009  -0.0000  -0.00000 -0.00000     0.07 s     -0.05
  p    2.5116   0.7053    0.0030  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0743   0.0002  -0.00310  0.00005     0.01 cor   -0.05
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9140   3.9231    0.0776  -0.0002  -0.00311  0.00006     0.09 v+c    0.04
 E_band         2.17647073 [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    0.2353   0.5977    0.0009   0.0001  -0.00000 -0.00000     0.36 s     -0.38
  p    2.3914   0.7663    0.0029  -0.0002  -0.00008  0.00000     0.01 ns     0.00
  d   18.0737   3.5867    0.1026   0.0050  -0.00311 -0.00009    -0.04 cor   -0.38
  f    0.3922   0.0647   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  21.0925   5.0153    0.1058   0.0047  -0.00312 -0.00009     0.32 v+c   -0.06
 E_band         2.82227108 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.34 s     -5.40
  p    2.3664   0.8006    0.0017   0.0006  -0.00006 -0.00000    -0.01 ns     0.02
  d   20.9573   4.6061   -0.0028   0.0524   0.01976 -0.00061    -0.45 cor   -5.38
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9395   6.0960   -0.0008   0.0534   0.01977 -0.00061     2.88 v+c   -2.49
 E_band         3.47086145 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0014           -0.00003
 E_band         4.89048151 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.982000496228308     
 <SCF>:   QEL    21.905341064181798     
 <SCF>:   QEL    22.998845104379885     
 <SCF>:   QEL    24.079074001474364     
 <SCF>:   QEL    13.000625292718894     
 <SCF>:   QEL    21.923126646470436     
 <SCF>:   QEL    23.015338979289961     
 <SCF>:   QEL    24.095953684898483     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907   0.00000    1  -0.00305   0.00213
       5   721  13  13.00063   0.00063  -0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09595   0.09595  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885124

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750675
 *******************************************************************************

     rms-error for type  1:  V =  1.1778D-04     B =  2.8941D-05
     rms-error for type  2:  V =  7.0411D-05     B =  9.3213D-06
     rms-error for type  3:  V =  6.9025D-05     B =  2.0046D-04
     rms-error for type  4:  V =  3.7364D-05     B =  1.9265D-04
     rms-error for type  5:  V =  1.3128D-04     B =  2.2303D-05
     rms-error for type  6:  V =  3.8430D-05     B =  7.4518D-05
     rms-error for type  7:  V =  5.6059D-05     B =  2.2558D-04
     rms-error for type  8:  V =  1.4866D-04     B =  2.6918D-04
     iter.  50     average:  V =  1.4866D-04     B =  2.6918D-04

     execution time for last iteration        11.120 sec


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


 *******************************************************************************
  50 ERR 0.149E-03 0.269E-03 EF  0.69801  0.00000 D  33.229 M   0.0014  -0.0000
     ETOT      -3090.29885124    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393033     2     2    core     -
          Al     1  13   2  s  1/2      -6.754832     2     4    core     -
          Al     1  13   2  p  1/2      -3.997970
          Al     1  13   2  p  3/2      -3.965639     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631358     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142484     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698277
          Ti     2  22   2  p  3/2     -31.275279     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378135     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693764
          Ti     2  22   3  p  3/2      -1.645617     6    18    core     -

          V      3  23   1  s  1/2    -392.038994     2     2    core     -
          V      3  23   2  s  1/2     -42.994465     2     4    core     -
          V      3  23   2  p  1/2     -36.118805
          V      3  23   2  p  3/2     -35.598513     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083719
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208967     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053959     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742212
          Cr     4  24   2  p  3/2     -40.108617     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493082     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462622
          Cr     4  24   3  p  3/2      -2.385893     6    18    core     -

          Al     5  13   1  s  1/2    -109.402784     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005285
          Al     5  13   2  p  3/2      -3.972941     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641240     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153248     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708944
          Ti     6  22   2  p  3/2     -31.285951     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386271     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701218
          Ti     6  22   3  p  3/2      -1.653003     6    18    core     -

          V      7  23   1  s  1/2    -392.048577     2     2    core     -
          V      7  23   2  s  1/2     -43.004316     2     4    core     -
          V      7  23   2  p  1/2     -36.128621
          V      7  23   2  p  3/2     -35.608331     6    10    core     -
          V      7  23   3  s  1/2      -3.948300     2    12    core     -
          V      7  23   3  p  1/2      -2.091346
          V      7  23   3  p  3/2      -2.029824     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215306     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059941     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748221
          Cr     8  24   2  p  3/2     -40.114623     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498342     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467619
          Cr     8  24   3  p  3/2      -2.390855     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39303537      -345272.587    -0.997
   1   1s1/2  1/2  -1   2    -109.39303110       345272.588     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483404       -23341.057    -1.000
   1   2s1/2  1/2  -1   2      -6.75482947        23341.055     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96564135        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563959        -1181.770    -0.333
   1   2p1/2 -1/2   1   5      -3.99796944        -6006.616     0.333
   1   2p3/2  1/2  -2   5      -3.96563783         1181.447     0.333
   1   2p1/2  1/2   1   2      -3.99797120         6006.938    -0.333
   1   2p3/2  3/2  -2   2      -3.96563607         3544.824     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    -355.63135746     -1761355.050    -0.992
   2   1s1/2  1/2  -1   1    -355.63135760      1761355.049     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14249796      -154129.511    -0.999
   2   2s1/2  1/2  -1   2     -38.14247049       154129.661     0.999
                                                      0.151    -0.000

   2   2p3/2 -3/2  -2  10     -31.27528986       -25846.299    -0.998
   2   2p3/2 -1/2  -2   3     -31.27528267        -8615.805    -0.333
   2   2p1/2 -1/2   1   5     -31.69827324       -45067.469     0.332
   2   2p3/2  1/2  -2   2     -31.27527548         8615.069     0.333
   2   2p1/2  1/2   1   2     -31.69828028        45068.178    -0.332
   2   2p3/2  3/2  -2   2     -31.27526830        25846.324     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817371       -21231.900    -1.000
   2   3s1/2  1/2  -1   3      -3.37809649        21231.856     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565432        -2968.848    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562934         -990.913    -0.332
   2   3p1/2 -1/2   1   5      -1.69375187        -5190.029     0.332
   2   3p3/2  1/2  -2   3      -1.64560439          988.320     0.335
   2   3p1/2  1/2   1   3      -1.69377690         5192.634    -0.334
   2   3p3/2  3/2  -2   3      -1.64557946         2968.835     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000031

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03899411     -2023733.424    -0.991
   3   1s1/2  1/2  -1   1    -392.03899325      2023733.463     0.991
                                                      0.039    -0.000

   3   2s1/2 -1/2  -1   7     -42.99462129      -180157.157    -0.998
   3   2s1/2  1/2  -1   3     -42.99430809       180158.886     0.998
                                                      1.728    -0.000

   3   2p3/2 -3/2  -2   9     -35.59863611       -30275.935    -0.998
   3   2p3/2 -1/2  -2   3     -35.59855400       -10096.032    -0.332
   3   2p1/2 -1/2   1   5     -36.11876465       -53009.589     0.331
   3   2p3/2  1/2  -2   3     -35.59847192        10088.028     0.333
   3   2p1/2  1/2   1   3     -36.11884501        53017.297    -0.332
   3   2p3/2  3/2  -2   3     -35.59838987        30276.228     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94060887       -25395.718    -1.000
   3   3s1/2  1/2  -1   3      -3.93979667        25395.164     1.000
                                                     -0.554     0.000

   3   3p3/2 -3/2  -2  14      -2.02264901        -3601.108    -1.000
   3   3p3/2 -1/2  -2   4      -2.02238209        -1213.665    -0.322
   3   3p1/2 -1/2   1   5      -2.08358889        -6311.819     0.321
   3   3p3/2  1/2  -2   3      -2.02211748         1187.522     0.345
   3   3p1/2  1/2   1   3      -2.08385432         6338.091    -0.344
   3   3p3/2  3/2  -2   3      -2.02185513         3600.976     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.207
                                      (S)             1.213
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000219

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20897077     -2312160.305    -0.990
   4   1s1/2  1/2  -1   2    -430.20896366      2312160.491     0.990
                                                      0.186    -0.000

   4   2s1/2 -1/2  -1   7     -48.05452247      -209106.471    -0.998
   4   2s1/2  1/2  -1   3     -48.05339622       209112.737     0.998
                                                      6.266    -0.000

   4   2p3/2 -3/2  -2   9     -40.10905845       -35186.122    -0.998
   4   2p3/2 -1/2  -2   3     -40.10876394       -11742.612    -0.331
   4   2p1/2 -1/2   1   5     -40.74206867       -61870.114     0.330
   4   2p3/2  1/2  -2   3     -40.10846969        11715.212     0.334
   4   2p1/2  1/2   1   3     -40.74235642        61896.441    -0.333
   4   2p3/2  3/2  -2   3     -40.10817571        35187.180     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49440426       -29944.770    -1.000
   4   3s1/2  1/2  -1   3      -4.49176007        29942.046     1.000
                                                     -2.724     0.000

   4   3p3/2 -3/2  -2  14      -2.38717814        -4285.668    -1.000
   4   3p3/2 -1/2  -2   4      -2.38630210        -1470.835    -0.303
   4   3p1/2 -1/2   1   5      -2.46221165        -7521.240     0.303
   4   3p3/2  1/2  -2   4      -2.38544591         1390.028     0.363
   4   3p1/2  1/2   1   4      -2.46307176         7602.661    -0.362
   4   3p3/2  3/2  -2   3      -2.38460827         4285.053     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.712
                                      (S)             3.728
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000288

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278196      -345274.069    -0.997
   5   1s1/2  1/2  -1   2    -109.40278559       345274.071     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206053       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206394        23346.384     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293871        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293999        -1181.915    -0.333
   5   2p1/2 -1/2   1   5      -4.00528539        -6009.033     0.333
   5   2p3/2  1/2  -2   2      -3.97294127         1182.151     0.333
   5   2p1/2  1/2   1   3      -4.00528410         6008.797    -0.333
   5   2p3/2  3/2  -2   2      -3.97294256         3546.099     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64124172     -1761354.329    -0.992
   6   1s1/2  1/2  -1   2    -355.64123916      1761354.340     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324213      -154129.175    -0.999
   6   2s1/2  1/2  -1   2     -38.15325432       154129.095     0.999
                                                     -0.080     0.000

   6   2p3/2 -3/2  -2  10     -31.28594666       -25846.086    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594949        -8615.215    -0.333
   6   2p1/2 -1/2   1   5     -31.70894533       -45067.546     0.332
   6   2p3/2  1/2  -2   2     -31.28595233         8615.505     0.333
   6   2p1/2  1/2   1   2     -31.70894257        45067.271    -0.332
   6   2p3/2  3/2  -2   2     -31.28595517        25846.072     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625423       -21246.363    -1.000
   6   3s1/2  1/2  -1   3      -3.38628679        21246.400     1.000
                                                      0.038    -0.000

   6   3p3/2 -3/2  -2  14      -1.65298765        -2972.168    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299763         -990.206    -0.334
   6   3p1/2 -1/2   1   5      -1.70122304        -5197.543     0.334
   6   3p3/2  1/2  -2   3      -1.65300761          991.244     0.333
   6   3p1/2  1/2   1   3      -1.70121298         5196.492    -0.333
   6   3p3/2  3/2  -2   3      -1.65301760         2972.181     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          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    -392.04857702     -2023733.545    -0.991
   7   1s1/2  1/2  -1   1    -392.04857622      2023733.536     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.00425712      -180158.391    -0.998
   7   2s1/2  1/2  -1   3     -43.00437423       180157.742     0.998
                                                     -0.649     0.000

   7   2p3/2 -3/2  -2   9     -35.60828486       -30276.078    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831539       -10090.519    -0.333
   7   2p1/2 -1/2   1   5     -36.12863610       -53014.770     0.332
   7   2p3/2  1/2  -2   3     -35.60834592        10093.497     0.333
   7   2p1/2  1/2   1   3     -36.12860622        53011.904    -0.332
   7   2p3/2  3/2  -2   2     -35.60837645        30275.968     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94814968       -25406.402    -1.000
   7   3s1/2  1/2  -1   3      -3.94845087        25406.618     1.000
                                                      0.216    -0.000

   7   3p3/2 -3/2  -2  14      -2.02967730        -3603.703    -1.000
   7   3p3/2 -1/2  -2   3      -2.02977477        -1196.448    -0.337
   7   3p1/2 -1/2   1   5      -2.09139565        -6334.596     0.337
   7   3p3/2  1/2  -2   3      -2.02987256         1206.106     0.329
   7   3p1/2  1/2   1   3      -2.09129753         6324.884    -0.329
   7   3p3/2  3/2  -2   3      -2.02997065         3603.757     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.439
                                      (S)            -0.441
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000063

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21530174     -2312161.634    -0.990
   8   1s1/2  1/2  -1   2    -430.21530987      2312161.374     0.990
                                                     -0.260     0.000

   8   2s1/2 -1/2  -1   7     -48.05913833      -209114.590    -0.998
   8   2s1/2  1/2  -1   3     -48.06074356       209105.651     0.998
                                                     -8.938     0.000

   8   2p3/2 -3/2  -2   9     -40.11399454       -35187.531    -0.998
   8   2p3/2 -1/2  -2   3     -40.11441315       -11709.467    -0.334
   8   2p1/2 -1/2   1   5     -40.74842656       -61902.219     0.333
   8   2p3/2  1/2  -2   3     -40.11483230        11748.498     0.331
   8   2p1/2  1/2   1   3     -40.74801669        61864.720    -0.330
   8   2p3/2  3/2  -2   3     -40.11525199        35186.022     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49645841       -29947.399    -1.000
   8   3s1/2  1/2  -1   3      -4.50022502        29951.283     1.000
                                                      3.884    -0.000

   8   3p3/2 -3/2  -2  14      -2.38902482        -4286.493    -1.000
   8   3p3/2 -1/2  -2   4      -2.39020668        -1375.413    -0.375
   8   3p1/2 -1/2   1   5      -2.46826974        -7620.589     0.374
   8   3p3/2  1/2  -2   4      -2.39142561         1490.559     0.290
   8   3p1/2  1/2   1   4      -2.46704521         7504.566    -0.290
   8   3p3/2  3/2  -2   3      -2.39268534         4287.372     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -5.292
                                      (S)            -5.315
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000377


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317754192
                  INT       -0.0317754192     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000186203
                  INT       -0.0000186203     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004234
                  INT        0.0000004234     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358768482
                  INT       -0.0358768482     RAT   1.0000000000
 IT   2  spin     DNS        0.0000124712
                  INT        0.0000124712     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000171329
                  INT       -0.0000171329     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139152285
                  INT       -0.0139152285     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006321590
                  INT       -0.0006321590     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000188822
                  INT        0.0000188822     RAT   1.0000000000
 IT   4  charge   DNS        0.0063987763
                  INT        0.0063987763     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011575412
                  INT       -0.0011575412     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000072774
                  INT        0.0000072774     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306576
                  INT       -0.0322306576     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000137191
                  INT       -0.0000137191     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001690
                  INT       -0.0000001690     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443907731
                  INT       -0.0443907731     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001206220
                  INT       -0.0001206220     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000087412
                  INT        0.0000087412     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304573679
                  INT       -0.0304573679     RAT   1.0000000000
 IT   7  spin     DNS        0.0002248581
                  INT        0.0002248581     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000139722
                  INT       -0.0000139722     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100185343
                  INT       -0.0100185343     RAT   1.0000000000
 IT   8  spin     DNS        0.0015050760
                  INT        0.0015050760     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000407951
                  INT       -0.0000407951     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999364508
 <SCF>:     TOTDOSEF    33.2294800757  TOTDOSEFX   33.2294800757

 <CHRDNS>:  TOTNOS       8.9999364508  DQ          -0.0000635492
 <CHRDNS>:  TOTDOS      33.2294800757  TOTDOSX     33.2294800757


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006355 els.
 E_F CORRECTION      0.00000191
 NEW FERMI ENERGY    0.69801247


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.44 s     -0.00
  p    1.7313   1.5380    0.0011  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0037   0.0002  -0.00040 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0009   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0058   0.0001  -0.00039 -0.00001    -0.44 v+c   -0.44
 E_band         1.28434902 [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    0.2141   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.33 s      0.11
  p    2.7863   0.6779   -0.0043   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9166   2.5988   -0.1114  -0.0012   0.00512 -0.00008    -0.01 cor    0.10
  f    0.4069   0.0669    0.0009   0.0002  -0.00009  0.00000   -0.00
 sum  19.3238   3.9053   -0.1150  -0.0010   0.00511 -0.00009    -0.36 v+c   -0.26
 E_band         2.19887283 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.13 s      1.21
  p    2.6329   0.7423   -0.0029  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6759   3.5891   -0.0940  -0.0117   0.00247  0.00019     0.09 cor    1.21
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9093   4.9989   -0.0962  -0.0119   0.00247  0.00018    -1.05 v+c    0.16
 E_band         2.84808255 [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    0.2104   0.6355   -0.0001  -0.0004   0.00000  0.00000    -2.61 s      3.73
  p    2.5870   0.7805   -0.0018  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1426   4.6023    0.0721  -0.0359  -0.01193  0.00035     0.28 cor    3.71
  f    0.3761   0.0608    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  22.3161   6.0791    0.0710  -0.0367  -0.01193  0.00035    -2.33 v+c    1.38
 E_band         3.49026107 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.42 s      0.01
  p    1.6942   1.5403    0.0019   0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0004   0.00034  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2298   3.0006   -0.0005  -0.0004   0.00033  0.00000     0.43 v+c    0.43
 E_band         1.27502322 [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    0.2362   0.5564    0.0009  -0.0000  -0.00000 -0.00000     0.04 s     -0.03
  p    2.5116   0.7053    0.0027  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0724   0.0001  -0.00305  0.00005     0.01 cor   -0.03
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9141   3.9231    0.0754  -0.0003  -0.00306  0.00006     0.07 v+c    0.04
 E_band         2.17647658 [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    0.2353   0.5977    0.0009   0.0001  -0.00000 -0.00000     0.39 s     -0.44
  p    2.3914   0.7663    0.0027  -0.0002  -0.00007  0.00000     0.01 ns     0.00
  d   18.0737   3.5867    0.1007   0.0053  -0.00297 -0.00010    -0.05 cor   -0.44
  f    0.3922   0.0647   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  21.0926   5.0153    0.1036   0.0051  -0.00299 -0.00010     0.35 v+c   -0.09
 E_band         2.82227795 [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    0.2392   0.6275    0.0008   0.0006  -0.00000 -0.00000     3.27 s     -5.31
  p    2.3664   0.8006    0.0015   0.0006  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9574   4.6061   -0.0029   0.0516   0.01947 -0.00060    -0.44 cor   -5.29
  f    0.3767   0.0618   -0.0005  -0.0001   0.00006 -0.00000    0.00
 sum  23.9398   6.0960   -0.0012   0.0526   0.01947 -0.00060     2.82 v+c   -2.47
 E_band         3.47087288 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2295   9.0000             0.0015           -0.00004
 E_band         4.89049569 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981998975856712     
 <SCF>:   QEL    21.905338018228512     
 <SCF>:   QEL    22.998851398753548     
 <SCF>:   QEL    24.079071043574334     
 <SCF>:   QEL    13.000623632547651     
 <SCF>:   QEL    21.923125842283252     
 <SCF>:   QEL    23.015337953213209     
 <SCF>:   QEL    24.095958473649397     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800   0.00000    1  -0.00305   0.00213
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00213
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09596   0.09596  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885119

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  5.5228D-05     B =  1.8318D-05
     rms-error for type  2:  V =  1.0313D-04     B =  1.1489D-05
     rms-error for type  3:  V =  2.6944D-05     B =  1.6327D-04
     rms-error for type  4:  V =  2.0952D-05     B =  2.0384D-04
     rms-error for type  5:  V =  4.8455D-05     B =  1.6982D-05
     rms-error for type  6:  V =  1.4270D-05     B =  5.1081D-05
     rms-error for type  7:  V =  3.6524D-05     B =  1.6704D-04
     rms-error for type  8:  V =  7.0038D-05     B =  2.4327D-04
     iter.  51     average:  V =  1.0313D-04     B =  2.4327D-04

     execution time for last iteration        11.095 sec


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


 *******************************************************************************
  51 ERR 0.103E-03 0.243E-03 EF  0.69801  0.00000 D  33.229 M   0.0015  -0.0000
     ETOT      -3090.29885119    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393034     2     2    core     -
          Al     1  13   2  s  1/2      -6.754826     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965633     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631359     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142482     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698275
          Ti     2  22   2  p  3/2     -31.275277     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378131     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.038999     2     2    core     -
          V      3  23   2  s  1/2     -42.994465     2     4    core     -
          V      3  23   2  p  1/2     -36.118806
          V      3  23   2  p  3/2     -35.598514     6    10    core     -
          V      3  23   3  s  1/2      -3.940199     2    12    core     -
          V      3  23   3  p  1/2      -2.083716
          V      3  23   3  p  3/2      -2.022249     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208987     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742223
          Cr     4  24   2  p  3/2     -40.108627     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493079     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462620
          Cr     4  24   3  p  3/2      -2.385890     6    18    core     -

          Al     5  13   1  s  1/2    -109.402786     2     2    core     -
          Al     5  13   2  s  1/2      -6.762057     2     4    core     -
          Al     5  13   2  p  1/2      -4.005280
          Al     5  13   2  p  3/2      -3.972936     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641246     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153247     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708944
          Ti     6  22   2  p  3/2     -31.285951     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701214
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048586     2     2    core     -
          V      7  23   2  s  1/2     -43.004318     2     4    core     -
          V      7  23   2  p  1/2     -36.128625
          V      7  23   2  p  3/2     -35.608334     6    10    core     -
          V      7  23   3  s  1/2      -3.948297     2    12    core     -
          V      7  23   3  p  1/2      -2.091343
          V      7  23   3  p  3/2      -2.029821     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059950     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748232
          Cr     8  24   2  p  3/2     -40.114634     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498339     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467616
          Cr     8  24   3  p  3/2      -2.390852     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39303628      -345272.599    -0.997
   1   1s1/2  1/2  -1   2    -109.39303173       345272.600     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482838       -23341.055    -1.000
   1   2s1/2  1/2  -1   2      -6.75482349        23341.053     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563573        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563384        -1181.782    -0.333
   1   2p1/2 -1/2   1   5      -3.99796356        -6006.604     0.333
   1   2p3/2  1/2  -2   3      -3.96563195         1181.435     0.333
   1   2p1/2  1/2   1   2      -3.99796545         6006.950    -0.333
   1   2p3/2  3/2  -2   2      -3.96563006         3544.824     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    -355.63135896     -1761355.057    -0.992
   2   1s1/2  1/2  -1   1    -355.63135916      1761355.055     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14249565      -154129.518    -0.999
   2   2s1/2  1/2  -1   2     -38.14246763       154129.672     0.999
                                                      0.154    -0.000

   2   2p3/2 -3/2  -2  10     -31.27528791       -25846.300    -0.998
   2   2p3/2 -1/2  -2   3     -31.27528059        -8615.812    -0.333
   2   2p1/2 -1/2   1   5     -31.69827106       -45067.466     0.332
   2   2p3/2  1/2  -2   2     -31.27527327         8615.063     0.333
   2   2p1/2  1/2   1   2     -31.69827823        45068.188    -0.332
   2   2p3/2  3/2  -2   2     -31.27526595        25846.327     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817035       -21231.892    -1.000
   2   3s1/2  1/2  -1   3      -3.37809151        21231.848     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565127        -2968.846    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562577         -990.940    -0.332
   2   3p1/2 -1/2   1   5      -1.69374774        -5189.998     0.332
   2   3p3/2  1/2  -2   3      -1.64560029          988.293     0.335
   2   3p1/2  1/2   1   3      -1.69377330         5192.658    -0.334
   2   3p3/2  3/2  -2   3      -1.64557483         2968.833     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03899913     -2023733.433    -0.991
   3   1s1/2  1/2  -1   1    -392.03899826      2023733.470     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.99461571      -180157.203    -0.998
   3   2s1/2  1/2  -1   3     -42.99431435       180158.865     0.998
                                                      1.663    -0.000

   3   2p3/2 -3/2  -2   9     -35.59863235       -30275.943    -0.998
   3   2p3/2 -1/2  -2   3     -35.59855334       -10095.882    -0.332
   3   2p1/2 -1/2   1   5     -36.11876709       -53009.739     0.331
   3   2p3/2  1/2  -2   3     -35.59847436        10088.179     0.333
   3   2p1/2  1/2   1   3     -36.11884442        53017.156    -0.332
   3   2p3/2  3/2  -2   3     -35.59839540        30276.225     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94058989       -25395.703    -1.000
   3   3s1/2  1/2  -1   3      -3.93980839        25395.171     1.000
                                                     -0.532     0.000

   3   3p3/2 -3/2  -2  14      -2.02263060        -3601.104    -1.000
   3   3p3/2 -1/2  -2   4      -2.02237385        -1213.153    -0.322
   3   3p1/2 -1/2   1   5      -2.08359031        -6312.332     0.322
   3   3p3/2  1/2  -2   3      -2.02211924         1187.997     0.344
   3   3p1/2  1/2   1   3      -2.08384571         6337.611    -0.344
   3   3p3/2  3/2  -2   3      -2.02186672         3600.978     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.161
                                      (S)             1.168
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000210

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20899038     -2312160.320    -0.990
   4   1s1/2  1/2  -1   2    -430.20898341      2312160.501     0.990
                                                      0.181    -0.000

   4   2s1/2 -1/2  -1   7     -48.05451915      -209106.571    -0.998
   4   2s1/2  1/2  -1   3     -48.05341666       209112.704     0.998
                                                      6.133    -0.000

   4   2p3/2 -3/2  -2   9     -40.10905924       -35186.140    -0.998
   4   2p3/2 -1/2  -2   3     -40.10877095       -11742.324    -0.331
   4   2p1/2 -1/2   1   5     -40.74208192       -61870.405     0.330
   4   2p3/2  1/2  -2   3     -40.10848291        11715.502     0.334
   4   2p1/2  1/2   1   3     -40.74236360        61896.176    -0.333
   4   2p3/2  3/2  -2   3     -40.10819512        35187.175     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49437384       -29944.735    -1.000
   4   3s1/2  1/2  -1   3      -4.49178450        29942.080     1.000
                                                     -2.655     0.000

   4   3p3/2 -3/2  -2  14      -2.38714891        -4285.660    -1.000
   4   3p3/2 -1/2  -2   4      -2.38629133        -1469.920    -0.304
   4   3p1/2 -1/2   1   5      -2.46221698        -7522.161     0.303
   4   3p3/2  1/2  -2   4      -2.38545276         1390.781     0.362
   4   3p1/2  1/2   1   4      -2.46305937         7601.899    -0.362
   4   3p3/2  3/2  -2   3      -2.38463201         4285.060     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.643
                                      (S)             3.659
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000283

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278391      -345274.081    -0.997
   5   1s1/2  1/2  -1   2    -109.40278718       345274.084     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205582       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76205883        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293404        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293516        -1181.930    -0.333
   5   2p1/2 -1/2   1   5      -4.00528039        -6009.018     0.333
   5   2p3/2  1/2  -2   3      -3.97293628         1182.136     0.333
   5   2p1/2  1/2   1   3      -4.00527927         6008.812    -0.333
   5   2p3/2  3/2  -2   2      -3.97293740         3546.099     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64124688     -1761354.339    -0.992
   6   1s1/2  1/2  -1   2    -355.64124446      1761354.350     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324288      -154129.178    -0.999
   6   2s1/2  1/2  -1   2     -38.15325155       154129.119     0.999
                                                     -0.060     0.000

   6   2p3/2 -3/2  -2  10     -31.28594767       -25846.087    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594960        -8615.262    -0.333
   6   2p1/2 -1/2   1   5     -31.70894459       -45067.507     0.332
   6   2p3/2  1/2  -2   2     -31.28595153         8615.459     0.333
   6   2p1/2  1/2   1   2     -31.70894272        45067.320    -0.332
   6   2p3/2  3/2  -2   2     -31.28595346        25846.077     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625556       -21246.357    -1.000
   6   3s1/2  1/2  -1   3      -3.38627772        21246.392     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65298918        -2972.167    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299576         -990.383    -0.334
   6   3p1/2 -1/2   1   5      -1.70121773        -5197.363     0.333
   6   3p3/2  1/2  -2   3      -1.65300233          991.066     0.333
   6   3p1/2  1/2   1   3      -1.70121109         5196.667    -0.333
   6   3p3/2  3/2  -2   3      -1.65300891         2972.179     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:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04858633     -2023733.556    -0.991
   7   1s1/2  1/2  -1   1    -392.04858549      2023733.546     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00425334      -180158.443    -0.998
   7   2s1/2  1/2  -1   3     -43.00438316       180157.723     0.998
                                                     -0.720     0.000

   7   2p3/2 -3/2  -2   9     -35.60828324       -30276.088    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831708       -10090.359    -0.333
   7   2p1/2 -1/2   1   5     -36.12864115       -53014.932     0.332
   7   2p3/2  1/2  -2   3     -35.60835093        10093.660     0.333
   7   2p1/2  1/2   1   3     -36.12860802        53011.754    -0.332
   7   2p3/2  3/2  -2   2     -35.60838479        30275.965     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94813019       -25406.388    -1.000
   7   3s1/2  1/2  -1   3      -3.94846431        25406.628     1.000
                                                      0.240    -0.000

   7   3p3/2 -3/2  -2  14      -2.02965836        -3603.700    -1.000
   7   3p3/2 -1/2  -2   3      -2.02976648        -1195.925    -0.338
   7   3p1/2 -1/2   1   5      -2.09139824        -6335.120     0.338
   7   3p3/2  1/2  -2   3      -2.02987499         1206.644     0.328
   7   3p1/2  1/2   1   3      -2.09128936         6324.343    -0.328
   7   3p3/2  3/2  -2   3      -2.02998389         3603.759     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.487
                                      (S)            -0.490
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000072

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21532288     -2312161.647    -0.990
   8   1s1/2  1/2  -1   2    -430.21533090      2312161.390     0.990
                                                     -0.257     0.000

   8   2s1/2 -1/2  -1   7     -48.05915768      -209114.567    -0.998
   8   2s1/2  1/2  -1   3     -48.06074189       209105.745     0.998
                                                     -8.822     0.000

   8   2p3/2 -3/2  -2   9     -40.11401328       -35187.529    -0.998
   8   2p3/2 -1/2  -2   3     -40.11442641       -11709.724    -0.334
   8   2p1/2 -1/2   1   5     -40.74843451       -61901.987     0.333
   8   2p3/2  1/2  -2   3     -40.11484007        11748.243     0.331
   8   2p1/2  1/2   1   3     -40.74803000        61864.980    -0.330
   8   2p3/2  3/2  -2   3     -40.11525426        35186.039     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49648054       -29947.417    -1.000
   8   3s1/2  1/2  -1   3      -4.50019697        29951.260     1.000
                                                      3.843    -0.000

   8   3p3/2 -3/2  -2  14      -2.38904672        -4286.497    -1.000
   8   3p3/2 -1/2  -2   4      -2.39021322        -1376.080    -0.374
   8   3p1/2 -1/2   1   5      -2.46825785        -7619.916     0.374
   8   3p3/2  1/2  -2   4      -2.39141584         1489.678     0.290
   8   3p1/2  1/2   1   4      -2.46704969         7505.449    -0.290
   8   3p3/2  3/2  -2   3      -2.39265814         4287.366     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.213
                                      (S)            -5.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000371


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317754378
                  INT       -0.0317754378     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000186843
                  INT       -0.0000186843     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004383
                  INT        0.0000004383     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358765886
                  INT       -0.0358765886     RAT   1.0000000000
 IT   2  spin     DNS        0.0000123206
                  INT        0.0000123206     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170878
                  INT       -0.0000170878     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139154322
                  INT       -0.0139154322     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006197971
                  INT       -0.0006197971     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000181811
                  INT        0.0000181811     RAT   1.0000000000
 IT   4  charge   DNS        0.0063989450
                  INT        0.0063989450     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011412834
                  INT       -0.0011412834     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000070045
                  INT        0.0000070045     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306711
                  INT       -0.0322306711     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136894
                  INT       -0.0000136894     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001535
                  INT       -0.0000001535     RAT   0.9999999996
 IT   6  charge   DNS       -0.0443906440
                  INT       -0.0443906440     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001210381
                  INT       -0.0001210381     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000085631
                  INT        0.0000085631     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304572751
                  INT       -0.0304572751     RAT   1.0000000000
 IT   7  spin     DNS        0.0002269638
                  INT        0.0002269638     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143880
                  INT       -0.0000143880     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100185161
                  INT       -0.0100185161     RAT   1.0000000000
 IT   8  spin     DNS        0.0014792520
                  INT        0.0014792520     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000404091
                  INT       -0.0000404091     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999368728
 <SCF>:     TOTDOSEF    33.2293001496  TOTDOSEFX   33.2293001496

 <CHRDNS>:  TOTNOS       8.9999368728  DQ          -0.0000631272
 <CHRDNS>:  TOTDOS      33.2293001496  TOTDOSX     33.2293001496


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006313 els.
 E_F CORRECTION      0.00000190
 NEW FERMI ENERGY    0.69801437


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.44 s     -0.00
  p    1.7312   1.5380    0.0010  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0036   0.0002  -0.00040 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0009   0.0002  -0.00010  0.00000   -0.00
 sum   4.0082   2.9820    0.0056   0.0001  -0.00038 -0.00001    -0.45 v+c   -0.45
 E_band         1.28435359 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.34 s      0.11
  p    2.7862   0.6779   -0.0044   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9165   2.5988   -0.1103  -0.0012   0.00504 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0009   0.0002  -0.00009  0.00000   -0.00
 sum  19.3237   3.9053   -0.1141  -0.0010   0.00503 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887825 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.10 s      1.17
  p    2.6328   0.7423   -0.0030  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6758   3.5891   -0.0937  -0.0113   0.00250  0.00018     0.09 cor    1.16
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9092   4.9988   -0.0960  -0.0116   0.00250  0.00017    -1.02 v+c    0.14
 E_band         2.84808606 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.58 s      3.66
  p    2.5870   0.7805   -0.0019  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1425   4.6023    0.0701  -0.0352  -0.01168  0.00034     0.28 cor    3.64
  f    0.3761   0.0608    0.0008   0.0001  -0.00009  0.00000   -0.00
 sum  22.3160   6.0791    0.0688  -0.0361  -0.01168  0.00034    -2.30 v+c    1.34
 E_band         3.49027381 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.40 s      0.01
  p    1.6942   1.5403    0.0018   0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00033  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2298   3.0006   -0.0006  -0.0004   0.00032  0.00000     0.41 v+c    0.42
 E_band         1.27502794 [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    0.2362   0.5564    0.0009  -0.0000  -0.00000 -0.00000     0.03 s     -0.01
  p    2.5116   0.7053    0.0026  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7575   2.5937    0.0706   0.0001  -0.00301  0.00005     0.01 cor   -0.01
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9140   3.9231    0.0735  -0.0004  -0.00302  0.00006     0.05 v+c    0.03
 E_band         2.17648068 [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    0.2353   0.5977    0.0009   0.0001  -0.00000 -0.00000     0.41 s     -0.49
  p    2.3914   0.7663    0.0025  -0.0002  -0.00007  0.00000     0.01 ns     0.00
  d   18.0736   3.5866    0.0989   0.0056  -0.00285 -0.00011    -0.05 cor   -0.49
  f    0.3922   0.0647   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  21.0924   5.0153    0.1016   0.0054  -0.00287 -0.00010     0.37 v+c   -0.12
 E_band         2.82228521 [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    0.2392   0.6275    0.0008   0.0005  -0.00000 -0.00000     3.21 s     -5.24
  p    2.3664   0.8006    0.0013   0.0006  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9574   4.6061   -0.0031   0.0508   0.01919 -0.00059    -0.44 cor   -5.21
  f    0.3767   0.0618   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  23.9397   6.0960   -0.0015   0.0518   0.01920 -0.00060     2.77 v+c   -2.44
 E_band         3.47088761 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0016           -0.00004
 E_band         4.89050990 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981995439951891     
 <SCF>:   QEL    21.905337676312978     
 <SCF>:   QEL    22.998845277786096     
 <SCF>:   QEL    24.079078344500740     
 <SCF>:   QEL    13.000619949872357     
 <SCF>:   QEL    21.923122585844411     
 <SCF>:   QEL    23.015337371479852     
 <SCF>:   QEL    24.095969185063392     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885118

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  3.3484D-05     B =  1.1500D-05
     rms-error for type  2:  V =  9.2930D-05     B =  1.3618D-05
     rms-error for type  3:  V =  4.1173D-05     B =  1.3281D-04
     rms-error for type  4:  V =  1.0167D-04     B =  2.1051D-04
     rms-error for type  5:  V =  6.2210D-05     B =  1.6135D-05
     rms-error for type  6:  V =  5.4577D-05     B =  3.1401D-05
     rms-error for type  7:  V =  2.7144D-05     B =  1.1781D-04
     rms-error for type  8:  V =  7.7168D-05     B =  2.2631D-04
     iter.  52     average:  V =  1.0167D-04     B =  2.2631D-04

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  52 ERR 0.102E-03 0.226E-03 EF  0.69801  0.00000 D  33.229 M   0.0016  -0.0000
     ETOT      -3090.29885118    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393034     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631356     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142481     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698274
          Ti     2  22   2  p  3/2     -31.275276     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378132     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693761
          Ti     2  22   3  p  3/2      -1.645614     6    18    core     -

          V      3  23   1  s  1/2    -392.038996     2     2    core     -
          V      3  23   2  s  1/2     -42.994464     2     4    core     -
          V      3  23   2  p  1/2     -36.118805
          V      3  23   2  p  3/2     -35.598513     6    10    core     -
          V      3  23   3  s  1/2      -3.940200     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022249     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208980     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053965     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742219
          Cr     4  24   2  p  3/2     -40.108624     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493080     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462620
          Cr     4  24   3  p  3/2      -2.385891     6    18    core     -

          Al     5  13   1  s  1/2    -109.402785     2     2    core     -
          Al     5  13   2  s  1/2      -6.762059     2     4    core     -
          Al     5  13   2  p  1/2      -4.005281
          Al     5  13   2  p  3/2      -3.972937     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641243     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153247     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708943
          Ti     6  22   2  p  3/2     -31.285950     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048582     2     2    core     -
          V      7  23   2  s  1/2     -43.004317     2     4    core     -
          V      7  23   2  p  1/2     -36.128623
          V      7  23   2  p  3/2     -35.608333     6    10    core     -
          V      7  23   3  s  1/2      -3.948298     2    12    core     -
          V      7  23   3  p  1/2      -2.091344
          V      7  23   3  p  3/2      -2.029822     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215319     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059947     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748228
          Cr     8  24   2  p  3/2     -40.114630     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498339     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467616
          Cr     8  24   3  p  3/2      -2.390853     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39303578      -345272.596    -0.997
   1   1s1/2  1/2  -1   2    -109.39303127       345272.597     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482955       -23341.055    -1.000
   1   2s1/2  1/2  -1   2      -6.75482472        23341.053     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563688        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563501        -1181.780    -0.333
   1   2p1/2 -1/2   1   5      -3.99796475        -6006.606     0.333
   1   2p3/2  1/2  -2   3      -3.96563314         1181.437     0.333
   1   2p1/2  1/2   1   2      -3.99796662         6006.948    -0.333
   1   2p3/2  3/2  -2   2      -3.96563127         3544.824     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    -355.63135581     -1761355.054    -0.992
   2   1s1/2  1/2  -1   1    -355.63135601      1761355.052     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14249480      -154129.514    -0.999
   2   2s1/2  1/2  -1   2     -38.14246687       154129.667     0.999
                                                      0.153    -0.000

   2   2p3/2 -3/2  -2  10     -31.27528681       -25846.299    -0.998
   2   2p3/2 -1/2  -2   3     -31.27527951        -8615.811    -0.333
   2   2p1/2 -1/2   1   5     -31.69826999       -45067.465     0.332
   2   2p3/2  1/2  -2   2     -31.27527222         8615.064     0.333
   2   2p1/2  1/2   1   2     -31.69827714        45068.185    -0.332
   2   2p3/2  3/2  -2   2     -31.27526492        25846.325     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817096       -21231.892    -1.000
   2   3s1/2  1/2  -1   3      -3.37809236        21231.848     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565186        -2968.846    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562643         -990.936    -0.332
   2   3p1/2 -1/2   1   5      -1.69374848        -5190.002     0.332
   2   3p3/2  1/2  -2   3      -1.64560103          988.297     0.335
   2   3p1/2  1/2   1   3      -1.69377396         5192.654    -0.334
   2   3p3/2  3/2  -2   3      -1.64557565         2968.833     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03899622     -2023733.430    -0.991
   3   1s1/2  1/2  -1   1    -392.03899535      2023733.467     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.99461550      -180157.195    -0.998
   3   2s1/2  1/2  -1   3     -42.99431302       180158.863     0.998
                                                      1.669    -0.000

   3   2p3/2 -3/2  -2   9     -35.59863177       -30275.941    -0.998
   3   2p3/2 -1/2  -2   3     -35.59855247       -10095.896    -0.332
   3   2p1/2 -1/2   1   5     -36.11876592       -53009.723     0.331
   3   2p3/2  1/2  -2   3     -35.59847320        10088.165     0.333
   3   2p1/2  1/2   1   3     -36.11884353        53017.168    -0.332
   3   2p3/2  3/2  -2   3     -35.59839395        30276.224     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94059213       -25395.705    -1.000
   3   3s1/2  1/2  -1   3      -3.93980774        25395.170     1.000
                                                     -0.534     0.000

   3   3p3/2 -3/2  -2  14      -2.02263276        -3601.104    -1.000
   3   3p3/2 -1/2  -2   4      -2.02237506        -1213.201    -0.322
   3   3p1/2 -1/2   1   5      -2.08359061        -6312.284     0.322
   3   3p3/2  1/2  -2   3      -2.02211951         1187.952     0.344
   3   3p1/2  1/2   1   3      -2.08384695         6337.657    -0.344
   3   3p3/2  3/2  -2   3      -2.02186606         3600.978     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.166
                                      (S)             1.172
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000211

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20898308     -2312160.314    -0.990
   4   1s1/2  1/2  -1   2    -430.20897610      2312160.496     0.990
                                                      0.182    -0.000

   4   2s1/2 -1/2  -1   7     -48.05451718      -209106.554    -0.998
   4   2s1/2  1/2  -1   3     -48.05341280       209112.698     0.998
                                                      6.144    -0.000

   4   2p3/2 -3/2  -2   9     -40.10905650       -35186.136    -0.998
   4   2p3/2 -1/2  -2   3     -40.10876771       -11742.346    -0.331
   4   2p1/2 -1/2   1   5     -40.74207816       -61870.378     0.330
   4   2p3/2  1/2  -2   3     -40.10847918        11715.478     0.334
   4   2p1/2  1/2   1   3     -40.74236032        61896.193    -0.333
   4   2p3/2  3/2  -2   3     -40.10819090        35187.174     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49437667       -29944.738    -1.000
   4   3s1/2  1/2  -1   3      -4.49178304        29942.076     1.000
                                                     -2.662     0.000

   4   3p3/2 -3/2  -2  14      -2.38715159        -4285.660    -1.000
   4   3p3/2 -1/2  -2   4      -2.38629257        -1469.991    -0.303
   4   3p1/2 -1/2   1   5      -2.46221697        -7522.090     0.303
   4   3p3/2  1/2  -2   4      -2.38545264         1390.723     0.362
   4   3p1/2  1/2   1   4      -2.46306074         7601.959    -0.362
   4   3p3/2  3/2  -2   3      -2.38463057         4285.059     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.647
                                      (S)             3.664
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000283

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278362      -345274.078    -0.997
   5   1s1/2  1/2  -1   2    -109.40278693       345274.081     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205699       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206005        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293520        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293634        -1181.928    -0.333
   5   2p1/2 -1/2   1   5      -4.00528160        -6009.020     0.333
   5   2p3/2  1/2  -2   3      -3.97293749         1182.138     0.333
   5   2p1/2  1/2   1   3      -4.00528045         6008.810    -0.333
   5   2p3/2  3/2  -2   2      -3.97293863         3546.099     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64124373     -1761354.335    -0.992
   6   1s1/2  1/2  -1   2    -355.64124129      1761354.346     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324204      -154129.174    -0.999
   6   2s1/2  1/2  -1   2     -38.15325113       154129.112     0.999
                                                     -0.062     0.000

   6   2p3/2 -3/2  -2  10     -31.28594660       -25846.086    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594864        -8615.256    -0.333
   6   2p1/2 -1/2   1   5     -31.70894372       -45067.510     0.332
   6   2p3/2  1/2  -2   2     -31.28595068         8615.464     0.333
   6   2p1/2  1/2   1   2     -31.70894174        45067.313    -0.332
   6   2p3/2  3/2  -2   2     -31.28595272        25846.075     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625571       -21246.358    -1.000
   6   3s1/2  1/2  -1   3      -3.38627911        21246.393     1.000
                                                      0.035    -0.000

   6   3p3/2 -3/2  -2  14      -1.65298930        -2972.167    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299628         -990.362    -0.334
   6   3p1/2 -1/2   1   5      -1.70121866        -5197.385     0.333
   6   3p3/2  1/2  -2   3      -1.65300326          991.088     0.333
   6   3p1/2  1/2   1   3      -1.70121161         5196.646    -0.333
   6   3p3/2  3/2  -2   3      -1.65301024         2972.179     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          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    -392.04858292     -2023733.552    -0.991
   7   1s1/2  1/2  -1   1    -392.04858208      2023733.542     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00425309      -180158.434    -0.998
   7   2s1/2  1/2  -1   3     -43.00438147       180157.722     0.998
                                                     -0.712     0.000

   7   2p3/2 -3/2  -2   9     -35.60828255       -30276.086    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831602       -10090.377    -0.333
   7   2p1/2 -1/2   1   5     -36.12863970       -53014.912     0.332
   7   2p3/2  1/2  -2   3     -35.60834950        10093.641     0.333
   7   2p1/2  1/2   1   3     -36.12860693        53011.770    -0.332
   7   2p3/2  3/2  -2   2     -35.60838298        30275.965     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94813274       -25406.389    -1.000
   7   3s1/2  1/2  -1   3      -3.94846315        25406.627     1.000
                                                      0.237    -0.000

   7   3p3/2 -3/2  -2  14      -2.02966082        -3603.700    -1.000
   7   3p3/2 -1/2  -2   3      -2.02976775        -1195.984    -0.338
   7   3p1/2 -1/2   1   5      -2.09139828        -6335.061     0.338
   7   3p3/2  1/2  -2   3      -2.02987505         1206.583     0.329
   7   3p1/2  1/2   1   3      -2.09129061         6324.404    -0.328
   7   3p3/2  3/2  -2   3      -2.02998273         3603.759     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.482
                                      (S)            -0.484
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000071

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21531521     -2312161.641    -0.990
   8   1s1/2  1/2  -1   2    -430.21532324      2312161.384     0.990
                                                     -0.257     0.000

   8   2s1/2 -1/2  -1   7     -48.05915414      -209114.558    -0.998
   8   2s1/2  1/2  -1   3     -48.06073946       209105.730     0.998
                                                     -8.828     0.000

   8   2p3/2 -3/2  -2   9     -40.11400926       -35187.527    -0.998
   8   2p3/2 -1/2  -2   3     -40.11442268       -11709.709    -0.334
   8   2p1/2 -1/2   1   5     -40.74843102       -61901.996     0.333
   8   2p3/2  1/2  -2   3     -40.11483664        11748.256     0.331
   8   2p1/2  1/2   1   3     -40.74802623        61864.962    -0.330
   8   2p3/2  3/2  -2   3     -40.11525111        35186.036     0.998
                                                      0.023     0.000

   8   3s1/2 -1/2  -1  11      -4.49647985       -29947.417    -1.000
   8   3s1/2  1/2  -1   3      -4.50019902        29951.260     1.000
                                                      3.844    -0.000

   8   3p3/2 -3/2  -2  14      -2.38904596        -4286.497    -1.000
   8   3p3/2 -1/2  -2   4      -2.39021331        -1376.043    -0.374
   8   3p1/2 -1/2   1   5      -2.46825897        -7619.954     0.374
   8   3p3/2  1/2  -2   4      -2.39141684         1489.727     0.290
   8   3p1/2  1/2   1   4      -2.46704990         7505.400    -0.290
   8   3p3/2  3/2  -2   3      -2.39266011         4287.366     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.219
                                      (S)            -5.242
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000372


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756933
                  INT       -0.0317756933     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000186649
                  INT       -0.0000186649     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004364
                  INT        0.0000004364     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358748430
                  INT       -0.0358748430     RAT   1.0000000000
 IT   2  spin     DNS        0.0000123068
                  INT        0.0000123068     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170788
                  INT       -0.0000170788     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139144265
                  INT       -0.0139144265     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006207542
                  INT       -0.0006207542     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000182474
                  INT        0.0000182474     RAT   1.0000000000
 IT   4  charge   DNS        0.0063985027
                  INT        0.0063985027     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011422470
                  INT       -0.0011422470     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000070292
                  INT        0.0000070292     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322308176
                  INT       -0.0322308176     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136855
                  INT       -0.0000136855     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001550
                  INT       -0.0000001550     RAT   1.0000000001
 IT   6  charge   DNS       -0.0443900655
                  INT       -0.0443900655     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001208870
                  INT       -0.0001208870     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000085745
                  INT        0.0000085745     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304571513
                  INT       -0.0304571513     RAT   1.0000000000
 IT   7  spin     DNS        0.0002266150
                  INT        0.0002266150     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143357
                  INT       -0.0000143357     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100190900
                  INT       -0.0100190900     RAT   1.0000000000
 IT   8  spin     DNS        0.0014810033
                  INT        0.0014810033     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000404202
                  INT       -0.0000404202     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000149721
 <SCF>:     TOTDOSEF    33.2285942685  TOTDOSEFX   33.2285942685

 <CHRDNS>:  TOTNOS       9.0000149721  DQ           0.0000149721
 <CHRDNS>:  TOTDOS      33.2285942685  TOTDOSX     33.2285942685


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001497 els.
 E_F CORRECTION     -0.00000045
 NEW FERMI ENERGY    0.69801392


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.44 s     -0.00
  p    1.7312   1.5380    0.0010  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0036   0.0002  -0.00040 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0009   0.0002  -0.00010  0.00000   -0.00
 sum   4.0081   2.9820    0.0056   0.0001  -0.00038 -0.00001    -0.44 v+c   -0.45
 E_band         1.28435239 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.34 s      0.11
  p    2.7861   0.6779   -0.0043   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9163   2.5988   -0.1104  -0.0012   0.00505 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0009   0.0002  -0.00009  0.00000   -0.00
 sum  19.3234   3.9053   -0.1141  -0.0010   0.00503 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887751 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.11 s      1.17
  p    2.6327   0.7423   -0.0030  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6753   3.5891   -0.0936  -0.0114   0.00249  0.00018     0.09 cor    1.17
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9086   4.9988   -0.0959  -0.0116   0.00250  0.00018    -1.02 v+c    0.14
 E_band         2.84808538 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.58 s      3.66
  p    2.5869   0.7805   -0.0019  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1420   4.6023    0.0702  -0.0353  -0.01170  0.00035     0.28 cor    3.65
  f    0.3761   0.0608    0.0008   0.0001  -0.00009  0.00000   -0.00
 sum  22.3153   6.0791    0.0690  -0.0361  -0.01170  0.00034    -2.30 v+c    1.35
 E_band         3.49027078 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.41 s      0.01
  p    1.6941   1.5403    0.0018   0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00033  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2297   3.0006   -0.0006  -0.0004   0.00032  0.00000     0.41 v+c    0.42
 E_band         1.27502684 [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    0.2362   0.5564    0.0009  -0.0000  -0.00000 -0.00000     0.03 s     -0.02
  p    2.5115   0.7053    0.0026  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7573   2.5937    0.0708   0.0001  -0.00301  0.00005     0.01 cor   -0.02
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9137   3.9231    0.0736  -0.0004  -0.00302  0.00006     0.05 v+c    0.03
 E_band         2.17647986 [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    0.2353   0.5977    0.0009   0.0001  -0.00000 -0.00000     0.41 s     -0.48
  p    2.3913   0.7663    0.0025  -0.0002  -0.00007  0.00000     0.01 ns     0.00
  d   18.0733   3.5866    0.0990   0.0056  -0.00286 -0.00011    -0.05 cor   -0.48
  f    0.3922   0.0647   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  21.0921   5.0153    0.1017   0.0053  -0.00288 -0.00010     0.37 v+c   -0.12
 E_band         2.82228343 [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    0.2392   0.6275    0.0008   0.0005  -0.00000 -0.00000     3.22 s     -5.24
  p    2.3663   0.8006    0.0014   0.0006  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9571   4.6061   -0.0031   0.0509   0.01921 -0.00060    -0.44 cor   -5.22
  f    0.3767   0.0618   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  23.9393   6.0960   -0.0015   0.0519   0.01921 -0.00060     2.77 v+c   -2.45
 E_band         3.47088414 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2286   9.0000             0.0016           -0.00004
 E_band         4.89050667 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981995943868853     
 <SCF>:   QEL    21.905338707250497     
 <SCF>:   QEL    22.998846931374729     
 <SCF>:   QEL    24.079076264218390     
 <SCF>:   QEL    13.000620882712324     
 <SCF>:   QEL    21.923123638820151     
 <SCF>:   QEL    23.015337328825495     
 <SCF>:   QEL    24.095966340239240     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885123

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.2870D-05     B =  1.2316D-05
     rms-error for type  2:  V =  8.1553D-05     B =  1.2830D-05
     rms-error for type  3:  V =  2.4410D-05     B =  1.3635D-04
     rms-error for type  4:  V =  6.9664D-05     B =  2.0835D-04
     rms-error for type  5:  V =  3.8779D-05     B =  1.6107D-05
     rms-error for type  6:  V =  3.7477D-05     B =  3.3583D-05
     rms-error for type  7:  V =  2.5623D-05     B =  1.2317D-04
     rms-error for type  8:  V =  4.2176D-05     B =  2.2911D-04
     iter.  53     average:  V =  8.1553D-05     B =  2.2911D-04

     execution time for last iteration        11.076 sec


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


 *******************************************************************************
  53 ERR 0.816E-04 0.229E-03 EF  0.69801 -0.00000 D  33.229 M   0.0016  -0.0000
     ETOT      -3090.29885123    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393034     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631353     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142479     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698272
          Ti     2  22   2  p  3/2     -31.275274     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378131     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693761
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.038994     2     2    core     -
          V      3  23   2  s  1/2     -42.994464     2     4    core     -
          V      3  23   2  p  1/2     -36.118804
          V      3  23   2  p  3/2     -35.598512     6    10    core     -
          V      3  23   3  s  1/2      -3.940200     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022249     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208978     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053965     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742219
          Cr     4  24   2  p  3/2     -40.108623     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493080     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462620
          Cr     4  24   3  p  3/2      -2.385891     6    18    core     -

          Al     5  13   1  s  1/2    -109.402786     2     2    core     -
          Al     5  13   2  s  1/2      -6.762059     2     4    core     -
          Al     5  13   2  p  1/2      -4.005281
          Al     5  13   2  p  3/2      -3.972937     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641241     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153246     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708942
          Ti     6  22   2  p  3/2     -31.285949     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048582     2     2    core     -
          V      7  23   2  s  1/2     -43.004317     2     4    core     -
          V      7  23   2  p  1/2     -36.128623
          V      7  23   2  p  3/2     -35.608333     6    10    core     -
          V      7  23   3  s  1/2      -3.948298     2    12    core     -
          V      7  23   3  p  1/2      -2.091344
          V      7  23   3  p  3/2      -2.029822     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215318     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059947     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748228
          Cr     8  24   2  p  3/2     -40.114630     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498339     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467616
          Cr     8  24   3  p  3/2      -2.390853     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39303587      -345272.597    -0.997
   1   1s1/2  1/2  -1   2    -109.39303132       345272.598     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482925       -23341.055    -1.000
   1   2s1/2  1/2  -1   2      -6.75482437        23341.052     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563658        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563469        -1181.782    -0.333
   1   2p1/2 -1/2   1   5      -3.99796440        -6006.603     0.333
   1   2p3/2  1/2  -2   3      -3.96563279         1181.434     0.333
   1   2p1/2  1/2   1   2      -3.99796629         6006.950    -0.333
   1   2p3/2  3/2  -2   2      -3.96563090         3544.824     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    -355.63135276     -1761355.052    -0.992
   2   1s1/2  1/2  -1   1    -355.63135296      1761355.050     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14249320      -154129.511    -0.999
   2   2s1/2  1/2  -1   2     -38.14246517       154129.665     0.999
                                                      0.154    -0.000

   2   2p3/2 -3/2  -2  10     -31.27528504       -25846.298    -0.998
   2   2p3/2 -1/2  -2   3     -31.27527771        -8615.812    -0.333
   2   2p1/2 -1/2   1   5     -31.69826815       -45067.462     0.332
   2   2p3/2  1/2  -2   2     -31.27527039         8615.062     0.333
   2   2p1/2  1/2   1   2     -31.69827533        45068.185    -0.332
   2   2p3/2  3/2  -2   2     -31.27526307        25846.325     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817063       -21231.890    -1.000
   2   3s1/2  1/2  -1   3      -3.37809171        21231.846     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565159        -2968.846    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562605         -990.941    -0.332
   2   3p1/2 -1/2   1   5      -1.69374799        -5189.996     0.332
   2   3p3/2  1/2  -2   3      -1.64560055          988.291     0.335
   2   3p1/2  1/2   1   3      -1.69377358         5192.658    -0.334
   2   3p3/2  3/2  -2   3      -1.64557507         2968.832     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03899475     -2023733.429    -0.991
   3   1s1/2  1/2  -1   1    -392.03899387      2023733.466     0.991
                                                      0.037    -0.000

   3   2s1/2 -1/2  -1   7     -42.99461329      -180157.203    -0.998
   3   2s1/2  1/2  -1   3     -42.99431424       180158.852     0.998
                                                      1.650    -0.000

   3   2p3/2 -3/2  -2   9     -35.59862982       -30275.943    -0.998
   3   2p3/2 -1/2  -2   3     -35.59855142       -10095.852    -0.332
   3   2p1/2 -1/2   1   5     -36.11876574       -53009.765     0.331
   3   2p3/2  1/2  -2   3     -35.59847305        10088.208     0.333
   3   2p1/2  1/2   1   3     -36.11884248        53017.125    -0.332
   3   2p3/2  3/2  -2   3     -35.59839469        30276.222     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94058755       -25395.701    -1.000
   3   3s1/2  1/2  -1   3      -3.93981204        25395.173     1.000
                                                     -0.528     0.000

   3   3p3/2 -3/2  -2  14      -2.02262828        -3601.104    -1.000
   3   3p3/2 -1/2  -2   4      -2.02237352        -1213.053    -0.322
   3   3p1/2 -1/2   1   5      -2.08359187        -6312.433     0.322
   3   3p3/2  1/2  -2   3      -2.02212086         1188.090     0.344
   3   3p1/2  1/2   1   3      -2.08384531         6337.518    -0.344
   3   3p3/2  3/2  -2   3      -2.02187026         3600.978     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.152
                                      (S)             1.159
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000209

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20898136     -2312160.312    -0.990
   4   1s1/2  1/2  -1   2    -430.20897442      2312160.492     0.990
                                                      0.181    -0.000

   4   2s1/2 -1/2  -1   7     -48.05451324      -209106.573    -0.998
   4   2s1/2  1/2  -1   3     -48.05341636       209112.675     0.998
                                                      6.102    -0.000

   4   2p3/2 -3/2  -2   9     -40.10905323       -35186.139    -0.998
   4   2p3/2 -1/2  -2   3     -40.10876640       -11742.254    -0.331
   4   2p1/2 -1/2   1   5     -40.74207877       -61870.465     0.330
   4   2p3/2  1/2  -2   3     -40.10847983        11715.569     0.334
   4   2p1/2  1/2   1   3     -40.74235901        61896.105    -0.333
   4   2p3/2  3/2  -2   3     -40.10819351        35187.170     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49436789       -29944.728    -1.000
   4   3s1/2  1/2  -1   3      -4.49179171        29942.086     1.000
                                                     -2.642     0.000

   4   3p3/2 -3/2  -2  14      -2.38714307        -4285.658    -1.000
   4   3p3/2 -1/2  -2   4      -2.38628994        -1469.700    -0.304
   4   3p1/2 -1/2   1   5      -2.46221948        -7522.383     0.303
   4   3p3/2  1/2  -2   4      -2.38545563         1390.963     0.362
   4   3p1/2  1/2   1   4      -2.46305760         7601.716    -0.362
   4   3p3/2  3/2  -2   3      -2.38463896         4285.062     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.624
                                      (S)             3.640
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000281

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278435      -345274.079    -0.997
   5   1s1/2  1/2  -1   2    -109.40278759       345274.082     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205705       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206002        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293528        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293638        -1181.932    -0.333
   5   2p1/2 -1/2   1   5      -4.00528160        -6009.016     0.333
   5   2p3/2  1/2  -2   3      -3.97293749         1182.134     0.333
   5   2p1/2  1/2   1   3      -4.00528049         6008.813    -0.333
   5   2p3/2  3/2  -2   2      -3.97293859         3546.099     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64124196     -1761354.334    -0.992
   6   1s1/2  1/2  -1   2    -355.64123956      1761354.345     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324160      -154129.171    -0.999
   6   2s1/2  1/2  -1   2     -38.15324983       154129.114     0.999
                                                     -0.057     0.000

   6   2p3/2 -3/2  -2  10     -31.28594597       -25846.086    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594779        -8615.267    -0.333
   6   2p1/2 -1/2   1   5     -31.70894264       -45067.498     0.332
   6   2p3/2  1/2  -2   2     -31.28594961         8615.453     0.333
   6   2p1/2  1/2   1   2     -31.70894088        45067.323    -0.332
   6   2p3/2  3/2  -2   2     -31.28595142        25846.076     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625669       -21246.357    -1.000
   6   3s1/2  1/2  -1   3      -3.38627755        21246.391     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299029        -2972.167    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299644         -990.405    -0.334
   6   3p1/2 -1/2   1   5      -1.70121798        -5197.341     0.333
   6   3p3/2  1/2  -2   3      -1.65300259          991.044     0.333
   6   3p1/2  1/2   1   3      -1.70121177         5196.689    -0.333
   6   3p3/2  3/2  -2   3      -1.65300873         2972.179     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:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04858225     -2023733.552    -0.991
   7   1s1/2  1/2  -1   1    -392.04858140      2023733.541     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -43.00425145      -180158.442    -0.998
   7   2s1/2  1/2  -1   3     -43.00438308       180157.712     0.998
                                                     -0.730     0.000

   7   2p3/2 -3/2  -2   9     -35.60828119       -30276.087    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831551       -10090.335    -0.333
   7   2p1/2 -1/2   1   5     -36.12864002       -53014.951     0.332
   7   2p3/2  1/2  -2   3     -35.60834984        10093.682     0.333
   7   2p1/2  1/2   1   3     -36.12860643        53011.730    -0.332
   7   2p3/2  3/2  -2   2     -35.60838417        30275.963     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94812847       -25406.386    -1.000
   7   3s1/2  1/2  -1   3      -3.94846729        25406.630     1.000
                                                      0.244    -0.000

   7   3p3/2 -3/2  -2  14      -2.02965664        -3603.699    -1.000
   7   3p3/2 -1/2  -2   3      -2.02976629        -1195.851    -0.338
   7   3p1/2 -1/2   1   5      -2.09139960        -6335.195     0.338
   7   3p3/2  1/2  -2   3      -2.02987633         1206.721     0.328
   7   3p1/2  1/2   1   3      -2.09128918         6324.266    -0.328
   7   3p3/2  3/2  -2   3      -2.02998676         3603.760     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.494
                                      (S)            -0.497
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000073

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21531363     -2312161.638    -0.990
   8   1s1/2  1/2  -1   2    -430.21532162      2312161.382     0.990
                                                     -0.256     0.000

   8   2s1/2 -1/2  -1   7     -48.05915782      -209114.535    -0.998
   8   2s1/2  1/2  -1   3     -48.06073552       209105.749     0.998
                                                     -8.786     0.000

   8   2p3/2 -3/2  -2   9     -40.11401197       -35187.523    -0.998
   8   2p3/2 -1/2  -2   3     -40.11442341       -11709.801    -0.334
   8   2p1/2 -1/2   1   5     -40.74842976       -61901.906     0.333
   8   2p3/2  1/2  -2   3     -40.11483537        11748.163     0.331
   8   2p1/2  1/2   1   3     -40.74802691        61865.051    -0.330
   8   2p3/2  3/2  -2   3     -40.11524786        35186.039     0.998
                                                      0.022     0.000

   8   3s1/2 -1/2  -1  11      -4.49648883       -29947.425    -1.000
   8   3s1/2  1/2  -1   3      -4.50018996        29951.252     1.000
                                                      3.827    -0.000

   8   3p3/2 -3/2  -2  14      -2.38905472        -4286.499    -1.000
   8   3p3/2 -1/2  -2   4      -2.39021657        -1376.282    -0.374
   8   3p1/2 -1/2   1   5      -2.46825562        -7619.712     0.374
   8   3p3/2  1/2  -2   4      -2.39141425         1489.412     0.291
   8   3p1/2  1/2   1   4      -2.46705243         7505.717    -0.290
   8   3p3/2  3/2  -2   3      -2.39265128         4287.364     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.192
                                      (S)            -5.215
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000370


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756380
                  INT       -0.0317756380     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000186619
                  INT       -0.0000186619     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004400
                  INT        0.0000004400     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358751672
                  INT       -0.0358751672     RAT   1.0000000000
 IT   2  spin     DNS        0.0000122959
                  INT        0.0000122959     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000170472
                  INT       -0.0000170472     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146529
                  INT       -0.0139146529     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006167552
                  INT       -0.0006167552     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000180425
                  INT        0.0000180425     RAT   1.0000000000
 IT   4  charge   DNS        0.0063986816
                  INT        0.0063986816     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011365936
                  INT       -0.0011365936     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000069526
                  INT        0.0000069526     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307850
                  INT       -0.0322307850     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000136601
                  INT       -0.0000136601     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001509
                  INT       -0.0000001509     RAT   1.0000000008
 IT   6  charge   DNS       -0.0443901658
                  INT       -0.0443901658     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001208367
                  INT       -0.0001208367     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000085169
                  INT        0.0000085169     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304571645
                  INT       -0.0304571645     RAT   1.0000000000
 IT   7  spin     DNS        0.0002269108
                  INT        0.0002269108     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000144279
                  INT       -0.0000144279     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100189684
                  INT       -0.0100189684     RAT   1.0000000000
 IT   8  spin     DNS        0.0014723660
                  INT        0.0014723660     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000402667
                  INT       -0.0000402667     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981257
 <SCF>:     TOTDOSEF    33.2287546877  TOTDOSEFX   33.2287546877

 <CHRDNS>:  TOTNOS       8.9999981257  DQ          -0.0000018743
 <CHRDNS>:  TOTDOS      33.2287546877  TOTDOSX     33.2287546877


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000187 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69801398


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.44 s     -0.00
  p    1.7312   1.5380    0.0010  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0036   0.0002  -0.00040 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0009   0.0002  -0.00010  0.00000   -0.00
 sum   4.0081   2.9820    0.0055   0.0001  -0.00038 -0.00001    -0.44 v+c   -0.45
 E_band         1.28435253 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.34 s      0.11
  p    2.7862   0.6779   -0.0044   0.0001   0.00008 -0.00001    -0.01 ns    -0.00
  d   15.9163   2.5988   -0.1099  -0.0012   0.00502 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0009   0.0002  -0.00009  0.00000   -0.00
 sum  19.3234   3.9053   -0.1137  -0.0010   0.00501 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887707 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.10 s      1.16
  p    2.6327   0.7423   -0.0030  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6754   3.5891   -0.0934  -0.0113   0.00250  0.00018     0.09 cor    1.15
  f    0.3911   0.0637    0.0009   0.0001  -0.00009  0.00000   -0.00
 sum  21.9087   4.9988   -0.0958  -0.0115   0.00250  0.00017    -1.02 v+c    0.14
 E_band         2.84808530 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.57 s      3.64
  p    2.5869   0.7805   -0.0020  -0.0006   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1421   4.6023    0.0696  -0.0350  -0.01162  0.00034     0.28 cor    3.62
  f    0.3761   0.0608    0.0008   0.0001  -0.00009  0.00000   -0.00
 sum  22.3155   6.0791    0.0683  -0.0359  -0.01162  0.00034    -2.29 v+c    1.34
 E_band         3.49027171 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.40 s      0.01
  p    1.6941   1.5403    0.0017   0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00033  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0002   0.00006 -0.00000    0.00
 sum   4.2297   3.0006   -0.0006  -0.0004   0.00032  0.00000     0.41 v+c    0.41
 E_band         1.27502711 [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    0.2362   0.5564    0.0009  -0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.5115   0.7053    0.0025  -0.0003  -0.00007  0.00001     0.01 ns     0.00
  d   13.7573   2.5937    0.0702   0.0000  -0.00299  0.00005     0.01 cor   -0.01
  f    0.4087   0.0678   -0.0006  -0.0002   0.00006 -0.00000    0.00
 sum  16.9138   3.9231    0.0730  -0.0004  -0.00300  0.00006     0.04 v+c    0.03
 E_band         2.17647976 [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    0.2353   0.5977    0.0009   0.0001  -0.00000 -0.00000     0.41 s     -0.50
  p    2.3913   0.7663    0.0024  -0.0002  -0.00007  0.00000     0.01 ns     0.00
  d   18.0733   3.5866    0.0984   0.0056  -0.00283 -0.00011    -0.05 cor   -0.49
  f    0.3922   0.0647   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  21.0921   5.0153    0.1011   0.0054  -0.00284 -0.00010     0.37 v+c   -0.12
 E_band         2.82228376 [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    0.2392   0.6275    0.0008   0.0005  -0.00000 -0.00000     3.20 s     -5.21
  p    2.3663   0.8006    0.0013   0.0006  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9572   4.6061   -0.0031   0.0506   0.01911 -0.00059    -0.44 cor   -5.19
  f    0.3767   0.0618   -0.0006  -0.0001   0.00006 -0.00000    0.00
 sum  23.9394   6.0960   -0.0016   0.0516   0.01912 -0.00060     2.76 v+c   -2.44
 E_band         3.47088544 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2288   9.0000             0.0016           -0.00004
 E_band         4.89050727 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981995706757553     
 <SCF>:   QEL    21.905337799397646     
 <SCF>:   QEL    22.998846472890946     
 <SCF>:   QEL    24.079076875310474     
 <SCF>:   QEL    13.000621138649622     
 <SCF>:   QEL    21.923123203744815     
 <SCF>:   QEL    23.015337377849789     
 <SCF>:   QEL    24.095967467969405     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885123

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.6670D-05     B =  1.1120D-05
     rms-error for type  2:  V =  8.7046D-05     B =  1.2698D-05
     rms-error for type  3:  V =  2.7691D-05     B =  1.2870D-04
     rms-error for type  4:  V =  7.7737D-05     B =  2.0794D-04
     rms-error for type  5:  V =  4.1725D-05     B =  1.6265D-05
     rms-error for type  6:  V =  4.3312D-05     B =  2.8619D-05
     rms-error for type  7:  V =  2.4450D-05     B =  1.1022D-04
     rms-error for type  8:  V =  5.1213D-05     B =  2.2634D-04
     iter.  54     average:  V =  8.7046D-05     B =  2.2634D-04

     execution time for last iteration        11.186 sec


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


 *******************************************************************************
  54 ERR 0.870E-04 0.226E-03 EF  0.69801  0.00000 D  33.229 M   0.0016  -0.0000
     ETOT      -3090.29885123    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393030     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631323     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142466     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698256
          Ti     2  22   2  p  3/2     -31.275259     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.038974     2     2    core     -
          V      3  23   2  s  1/2     -42.994456     2     4    core     -
          V      3  23   2  p  1/2     -36.118795
          V      3  23   2  p  3/2     -35.598503     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208941     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053951     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742202
          Cr     4  24   2  p  3/2     -40.108607     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402786     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641218     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153237     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708931
          Ti     6  22   2  p  3/2     -31.285938     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048564     2     2    core     -
          V      7  23   2  s  1/2     -43.004312     2     4    core     -
          V      7  23   2  p  1/2     -36.128616
          V      7  23   2  p  3/2     -35.608326     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215279     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059933     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748211
          Cr     8  24   2  p  3/2     -40.114613     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498340     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467617
          Cr     8  24   3  p  3/2      -2.390854     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39303205      -345272.591    -0.997
   1   1s1/2  1/2  -1   2    -109.39302742       345272.593     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482998       -23341.052    -1.000
   1   2s1/2  1/2  -1   2      -6.75482500        23341.050     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563716        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563523        -1181.785    -0.333
   1   2p1/2 -1/2   1   5      -3.99796489        -6006.598     0.333
   1   2p3/2  1/2  -2   3      -3.96563329         1181.430     0.333
   1   2p1/2  1/2   1   2      -3.99796682         6006.953    -0.333
   1   2p3/2  3/2  -2   2      -3.96563135         3544.824     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    -355.63132328     -1761355.032    -0.992
   2   1s1/2  1/2  -1   1    -355.63132351      1761355.030     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14247971      -154129.478    -0.999
   2   2s1/2  1/2  -1   2     -38.14245147       154129.634     0.999
                                                      0.155    -0.000

   2   2p3/2 -3/2  -2  10     -31.27526971       -25846.291    -0.998
   2   2p3/2 -1/2  -2   3     -31.27526234        -8615.812    -0.333
   2   2p1/2 -1/2   1   5     -31.69825260       -45067.448     0.332
   2   2p3/2  1/2  -2   2     -31.27525497         8615.058     0.333
   2   2p1/2  1/2   1   2     -31.69825982        45068.175    -0.332
   2   2p3/2  3/2  -2   2     -31.27524760        25846.318     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37817012       -21231.874    -1.000
   2   3s1/2  1/2  -1   3      -3.37809054        21231.830     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565139        -2968.842    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562563         -990.952    -0.332
   2   3p1/2 -1/2   1   5      -1.69374730        -5189.979     0.332
   2   3p3/2  1/2  -2   3      -1.64559990          988.278     0.335
   2   3p1/2  1/2   1   3      -1.69377311         5192.664    -0.335
   2   3p3/2  3/2  -2   3      -1.64557420         2968.829     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.109
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000033

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03897406     -2023733.412    -0.991
   3   1s1/2  1/2  -1   1    -392.03897317      2023733.447     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.99459935      -180157.210    -0.998
   3   2s1/2  1/2  -1   3     -42.99431246       180158.792     0.998
                                                      1.582    -0.000

   3   2p3/2 -3/2  -2   9     -35.59861571       -30275.942    -0.998
   3   2p3/2 -1/2  -2   3     -35.59854049       -10095.694    -0.332
   3   2p1/2 -1/2   1   5     -36.11875784       -53009.904     0.331
   3   2p3/2  1/2  -2   3     -35.59846529        10088.361     0.333
   3   2p1/2  1/2   1   3     -36.11883146        53016.966    -0.332
   3   2p3/2  3/2  -2   3     -35.59839012        30276.210     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.94057251       -25395.684    -1.000
   3   3s1/2  1/2  -1   3      -3.93982858        25395.178     1.000
                                                     -0.506     0.000

   3   3p3/2 -3/2  -2  14      -2.02261360        -3601.100    -1.000
   3   3p3/2 -1/2  -2   4      -2.02236928        -1212.526    -0.323
   3   3p1/2 -1/2   1   5      -2.08359758        -6312.959     0.322
   3   3p3/2  1/2  -2   3      -2.02212691         1188.580     0.344
   3   3p1/2  1/2   1   3      -2.08384071         6337.023    -0.344
   3   3p3/2  3/2  -2   3      -2.02188643         3600.980     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.106
                                      (S)             1.112
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000200

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20894403     -2312160.282    -0.990
   4   1s1/2  1/2  -1   2    -430.20893728      2312160.457     0.990
                                                      0.176    -0.000

   4   2s1/2 -1/2  -1   7     -48.05448501      -209106.602    -0.998
   4   2s1/2  1/2  -1   3     -48.05341665       209112.545     0.998
                                                      5.943    -0.000

   4   2p3/2 -3/2  -2   9     -40.10902532       -35186.141    -0.998
   4   2p3/2 -1/2  -2   3     -40.10874596       -11741.902    -0.331
   4   2p1/2 -1/2   1   5     -40.74206543       -61870.780     0.330
   4   2p3/2  1/2  -2   3     -40.10846683        11715.910     0.334
   4   2p1/2  1/2   1   3     -40.74233839        61895.753    -0.333
   4   2p3/2  3/2  -2   3     -40.10818795        35187.145     0.998
                                                     -0.015    -0.000

   4   3s1/2 -1/2  -1  11      -4.49433547       -29944.684    -1.000
   4   3s1/2  1/2  -1   3      -4.49182595        29942.114     1.000
                                                     -2.570     0.000

   4   3p3/2 -3/2  -2  14      -2.38711151        -4285.649    -1.000
   4   3p3/2 -1/2  -2   4      -2.38628088        -1468.585    -0.304
   4   3p1/2 -1/2   1   5      -2.46223013        -7523.503     0.304
   4   3p3/2  1/2  -2   4      -2.38546811         1391.885     0.361
   4   3p1/2  1/2   1   4      -2.46304660         7600.783    -0.361
   4   3p3/2  3/2  -2   3      -2.38467210         4285.068     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.532
                                      (S)             3.548
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000274

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278415      -345274.075    -0.997
   5   1s1/2  1/2  -1   2    -109.40278716       345274.078     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205911       -23346.379    -1.000
   5   2s1/2  1/2  -1   2      -6.76206185        23346.383     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293735        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293836        -1181.941    -0.333
   5   2p1/2 -1/2   1   5      -4.00528348        -6009.008     0.333
   5   2p3/2  1/2  -2   3      -3.97293937         1182.126     0.333
   5   2p1/2  1/2   1   3      -4.00528247         6008.822    -0.333
   5   2p3/2  3/2  -2   2      -3.97294038         3546.099     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64121940     -1761354.316    -0.992
   6   1s1/2  1/2  -1   2    -355.64121710      1761354.326     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15323412      -154129.137    -0.999
   6   2s1/2  1/2  -1   2     -38.15323974       154129.095     0.999
                                                     -0.042     0.000

   6   2p3/2 -3/2  -2  10     -31.28593667       -25846.078    -0.998
   6   2p3/2 -1/2  -2   3     -31.28593781        -8615.300    -0.333
   6   2p1/2 -1/2   1   5     -31.70893189       -45067.455     0.332
   6   2p3/2  1/2  -2   6     -31.28593896         8615.417     0.333
   6   2p1/2  1/2   1   2     -31.70893079        45067.346    -0.332
   6   2p3/2  3/2  -2   2     -31.28594011        25846.071     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626068       -21246.350    -1.000
   6   3s1/2  1/2  -1   3      -3.38627386        21246.382     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299432        -2972.166    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299795         -990.535    -0.333
   6   3p1/2 -1/2   1   5      -1.70121694        -5197.207     0.333
   6   3p3/2  1/2  -2   3      -1.65300158          990.913     0.333
   6   3p1/2  1/2   1   3      -1.70121325         5196.818    -0.333
   6   3p3/2  3/2  -2   3      -1.65300521         2972.177     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:  0.00000029

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04856479     -2023733.535    -0.991
   7   1s1/2  1/2  -1   1    -392.04856389      2023733.524     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.00424084      -180158.447    -0.998
   7   2s1/2  1/2  -1   3     -43.00438272       180157.659     0.998
                                                     -0.787     0.000

   7   2p3/2 -3/2  -2   9     -35.60827033       -30276.086    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830733       -10090.203    -0.333
   7   2p1/2 -1/2   1   5     -36.12863439       -53015.067     0.332
   7   2p3/2  1/2  -2   3     -35.60834434        10093.811     0.333
   7   2p1/2  1/2   1   3     -36.12859817        53011.594    -0.332
   7   2p3/2  3/2  -2   2     -35.60838135        30275.953     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94811616       -25406.375    -1.000
   7   3s1/2  1/2  -1   3      -3.94848163        25406.638     1.000
                                                      0.263    -0.000

   7   3p3/2 -3/2  -2  14      -2.02964452        -3603.697    -1.000
   7   3p3/2 -1/2  -2   3      -2.02976279        -1195.429    -0.338
   7   3p1/2 -1/2   1   5      -2.09140492        -6335.618     0.338
   7   3p3/2  1/2  -2   3      -2.02988151         1207.156     0.328
   7   3p1/2  1/2   1   3      -2.09128580         6323.828    -0.328
   7   3p3/2  3/2  -2   3      -2.03000069         3603.762     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.533
                                      (S)            -0.536
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000080

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21527554     -2312161.601    -0.990
   8   1s1/2  1/2  -1   2    -430.21528338      2312161.350     0.990
                                                     -0.251     0.000

   8   2s1/2 -1/2  -1   7     -48.05915956      -209114.395    -0.998
   8   2s1/2  1/2  -1   3     -48.06070560       209105.785     0.998
                                                     -8.610     0.000

   8   2p3/2 -3/2  -2   9     -40.11400743       -35187.496    -0.998
   8   2p3/2 -1/2  -2   3     -40.11441062       -11710.180    -0.334
   8   2p1/2 -1/2   1   5     -40.74840852       -61901.518     0.333
   8   2p3/2  1/2  -2   3     -40.11481432        11747.772     0.331
   8   2p1/2  1/2   1   3     -40.74801376        61865.402    -0.330
   8   2p3/2  3/2  -2   3     -40.11521852        35186.042     0.998
                                                      0.022     0.000

   8   3s1/2 -1/2  -1  11      -4.49652711       -29947.454    -1.000
   8   3s1/2  1/2  -1   3      -4.50015368        29951.207     1.000
                                                      3.753    -0.000

   8   3p3/2 -3/2  -2  14      -2.38909185        -4286.506    -1.000
   8   3p3/2 -1/2  -2   4      -2.39023099        -1377.270    -0.373
   8   3p1/2 -1/2   1   5      -2.46824285        -7618.713     0.373
   8   3p3/2  1/2  -2   4      -2.39140455         1488.115     0.291
   8   3p1/2  1/2   1   4      -2.46706387         7507.020    -0.291
   8   3p3/2  3/2  -2   3      -2.39261587         4287.355     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.086
                                      (S)            -5.108
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000362


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757067
                  INT       -0.0317757067     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000185860
                  INT       -0.0000185860     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004501
                  INT        0.0000004501     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358741990
                  INT       -0.0358741990     RAT   1.0000000000
 IT   2  spin     DNS        0.0000122797
                  INT        0.0000122797     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000168755
                  INT       -0.0000168755     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139143118
                  INT       -0.0139143118     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006013347
                  INT       -0.0006013347     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000173104
                  INT        0.0000173104     RAT   1.0000000000
 IT   4  charge   DNS        0.0063989190
                  INT        0.0063989190     RAT   1.0000000000
 IT   4  spin     DNS       -0.0011136339
                  INT       -0.0011136339     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000066839
                  INT        0.0000066839     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322308149
                  INT       -0.0322308149     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000135245
                  INT       -0.0000135245     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001367
                  INT       -0.0000001367     RAT   1.0000000003
 IT   6  charge   DNS       -0.0443897798
                  INT       -0.0443897798     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001201288
                  INT       -0.0001201288     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000082909
                  INT        0.0000082909     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304570641
                  INT       -0.0304570641     RAT   1.0000000000
 IT   7  spin     DNS        0.0002270720
                  INT        0.0002270720     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000146766
                  INT       -0.0000146766     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100191743
                  INT       -0.0100191743     RAT   1.0000000000
 IT   8  spin     DNS        0.0014381687
                  INT        0.0014381687     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000395946
                  INT       -0.0000395946     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000242295
 <SCF>:     TOTDOSEF    33.2285902159  TOTDOSEFX   33.2285902159

 <CHRDNS>:  TOTNOS       9.0000242295  DQ           0.0000242295
 <CHRDNS>:  TOTDOS      33.2285902159  TOTDOSX     33.2285902159


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002423 els.
 E_F CORRECTION     -0.00000073
 NEW FERMI ENERGY    0.69801325


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.44 s     -0.00
  p    1.7312   1.5380    0.0009  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0035   0.0002  -0.00040 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0009   0.0002  -0.00010  0.00000   -0.00
 sum   4.0081   2.9820    0.0053   0.0001  -0.00038 -0.00001    -0.44 v+c   -0.44
 E_band         1.28435048 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.34 s      0.11
  p    2.7861   0.6779   -0.0044   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9162   2.5988   -0.1081  -0.0012   0.00490 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0009   0.0002  -0.00009  0.00000   -0.00
 sum  19.3233   3.9053   -0.1120  -0.0010   0.00489 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887603 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.07 s      1.11
  p    2.6327   0.7423   -0.0031  -0.0002   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0924  -0.0109   0.00250  0.00017     0.08 cor    1.11
  f    0.3911   0.0637    0.0008   0.0001  -0.00009  0.00000   -0.00
 sum  21.9085   4.9988   -0.0949  -0.0111   0.00251  0.00017    -0.99 v+c    0.12
 E_band         2.84808292 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.51 s      3.55
  p    2.5869   0.7805   -0.0021  -0.0005   0.00009 -0.00000     0.00 ns    -0.02
  d   19.1421   4.6023    0.0672  -0.0342  -0.01131  0.00033     0.27 cor    3.53
  f    0.3761   0.0608    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  22.3154   6.0791    0.0658  -0.0350  -0.01131  0.00033    -2.24 v+c    1.29
 E_band         3.49026876 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.39 s      0.01
  p    1.6941   1.5403    0.0016   0.0000  -0.00007  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00032  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00006 -0.00000    0.00
 sum   4.2297   3.0006   -0.0007  -0.0003   0.00030  0.00000     0.39 v+c    0.40
 E_band         1.27502565 [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    0.2362   0.5564    0.0009  -0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    2.5115   0.7053    0.0023  -0.0003  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7572   2.5937    0.0682  -0.0000  -0.00293  0.00005     0.01 cor    0.00
  f    0.4087   0.0678   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  16.9136   3.9231    0.0708  -0.0004  -0.00294  0.00005     0.03 v+c    0.03
 E_band         2.17647878 [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    0.2353   0.5977    0.0008   0.0001  -0.00000 -0.00000     0.43 s     -0.54
  p    2.3913   0.7663    0.0022  -0.0001  -0.00007  0.00000     0.01 ns     0.00
  d   18.0732   3.5867    0.0961   0.0058  -0.00270 -0.00011    -0.05 cor   -0.53
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0920   5.0153    0.0985   0.0056  -0.00272 -0.00011     0.39 v+c   -0.15
 E_band         2.82228082 [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    0.2392   0.6275    0.0008   0.0005  -0.00000 -0.00000     3.13 s     -5.11
  p    2.3663   0.8006    0.0012   0.0006  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9573   4.6061   -0.0032   0.0495   0.01872 -0.00058    -0.43 cor   -5.09
  f    0.3767   0.0618   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  23.9395   6.0960   -0.0018   0.0505   0.01872 -0.00058     2.69 v+c   -2.39
 E_band         3.47088299 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2286   9.0000             0.0017           -0.00005
 E_band         4.89050315 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981994949408728     
 <SCF>:   QEL    21.905340738840668     
 <SCF>:   QEL    22.998847160760977     
 <SCF>:   QEL    24.079074071334947     
 <SCF>:   QEL    13.000622844026656     
 <SCF>:   QEL    21.923125785660591     
 <SCF>:   QEL    23.015336417401539     
 <SCF>:   QEL    24.095965026157831     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885129

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.3258D-05     B =  8.8033D-06
     rms-error for type  2:  V =  2.7374D-05     B =  9.8497D-06
     rms-error for type  3:  V =  1.5023D-05     B =  1.0503D-04
     rms-error for type  4:  V =  2.9661D-05     B =  1.9893D-04
     rms-error for type  5:  V =  2.6509D-05     B =  1.7248D-05
     rms-error for type  6:  V =  7.6632D-06     B =  1.4791D-05
     rms-error for type  7:  V =  9.5474D-06     B =  6.8167D-05
     rms-error for type  8:  V =  1.5776D-05     B =  2.2282D-04
     iter.  55     average:  V =  2.9661D-05     B =  2.2282D-04

     execution time for last iteration        11.118 sec


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


 *******************************************************************************
  55 ERR 0.297E-04 0.223E-03 EF  0.69801 -0.00000 D  33.229 M   0.0017  -0.0000
     ETOT      -3090.29885129    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393025     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631278     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142444     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698232
          Ti     2  22   2  p  3/2     -31.275234     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378128     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693758
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.038943     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208889     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742179
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462622
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402787     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005285
          Al     5  13   2  p  3/2      -3.972941     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641185     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386266     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701214
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048540     2     2    core     -
          V      7  23   2  s  1/2     -43.004304     2     4    core     -
          V      7  23   2  p  1/2     -36.128607
          V      7  23   2  p  3/2     -35.608317     6    10    core     -
          V      7  23   3  s  1/2      -3.948300     2    12    core     -
          V      7  23   3  p  1/2      -2.091346
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215227     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059914     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748188
          Cr     8  24   2  p  3/2     -40.114591     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498341     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467618
          Cr     8  24   3  p  3/2      -2.390855     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302735      -345272.586    -0.997
   1   1s1/2  1/2  -1   2    -109.39302248       345272.589     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482975       -23341.048    -1.000
   1   2s1/2  1/2  -1   2      -6.75482446        23341.046     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563672        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563466        -1181.797    -0.333
   1   2p1/2 -1/2   1   5      -3.99796418        -6006.585     0.333
   1   2p3/2  1/2  -2   2      -3.96563259         1181.418     0.333
   1   2p1/2  1/2   1   2      -3.99796625         6006.963    -0.333
   1   2p3/2  3/2  -2   2      -3.96563053         3544.823     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    -355.63127763     -1761355.002    -0.992
   2   1s1/2  1/2  -1   1    -355.63127793      1761354.999     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14245829      -154129.429    -0.999
   2   2s1/2  1/2  -1   2     -38.14242949       154129.588     0.999
                                                      0.159    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524549       -25846.280    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523798        -8615.816    -0.333
   2   2p1/2 -1/2   1   5     -31.69822790       -45067.422     0.332
   2   2p3/2  1/2  -2   3     -31.27523047         8615.047     0.333
   2   2p1/2  1/2   1   2     -31.69823526        45068.163    -0.332
   2   2p3/2  3/2  -2   2     -31.27522296        25846.307     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816861       -21231.847    -1.000
   2   3s1/2  1/2  -1   3      -3.37808724        21231.803     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565046        -2968.837    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562410         -990.981    -0.332
   2   3p1/2 -1/2   1   5      -1.69374507        -5189.938     0.332
   2   3p3/2  1/2  -2   3      -1.64559777          988.246     0.335
   2   3p1/2  1/2   1   3      -1.69377148         5192.686    -0.335
   2   3p3/2  3/2  -2   3      -1.64557147         2968.824     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000035

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894355     -2023733.388    -0.991
   3   1s1/2  1/2  -1   1    -392.03894263      2023733.419     0.991
                                                      0.032    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457411      -180157.248    -0.998
   3   2s1/2  1/2  -1   3     -42.99431465       180158.678     0.998
                                                      1.430    -0.000

   3   2p3/2 -3/2  -2   9     -35.59859123       -30275.947    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852320       -10095.341    -0.332
   3   2p1/2 -1/2   1   5     -36.11874747       -53010.226     0.331
   3   2p3/2  1/2  -2   3     -35.59845518        10088.708     0.333
   3   2p1/2  1/2   1   3     -36.11881407        53016.614    -0.332
   3   2p3/2  3/2  -2   3     -35.59838718        30276.189     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94053731       -25395.649    -1.000
   3   3s1/2  1/2  -1   3      -3.93986458        25395.193     1.000
                                                     -0.456     0.000

   3   3p3/2 -3/2  -2  14      -2.02257924        -3601.092    -1.000
   3   3p3/2 -1/2  -2   4      -2.02235847        -1211.342    -0.324
   3   3p1/2 -1/2   1   5      -2.08360926        -6314.145     0.323
   3   3p3/2  1/2  -2   3      -2.02213928         1189.688     0.343
   3   3p1/2  1/2   1   3      -2.08382912         6335.906    -0.343
   3   3p3/2  3/2  -2   3      -2.02192165         3600.984     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.000
                                      (S)             1.006
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000181

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889169     -2312160.238    -0.990
   4   1s1/2  1/2  -1   2    -430.20888533      2312160.402     0.990
                                                      0.165    -0.000

   4   2s1/2 -1/2  -1   7     -48.05443494      -209106.709    -0.998
   4   2s1/2  1/2  -1   3     -48.05342969       209112.300     0.998
                                                      5.591    -0.000

   4   2p3/2 -3/2  -2   9     -40.10897816       -35186.155    -0.998
   4   2p3/2 -1/2  -2   3     -40.10871532       -11741.126    -0.332
   4   2p1/2 -1/2   1   5     -40.74205073       -61871.493     0.330
   4   2p3/2  1/2  -2   3     -40.10845269        11716.670     0.334
   4   2p1/2  1/2   1   3     -40.74230756        61894.991    -0.333
   4   2p3/2  3/2  -2   3     -40.10819027        35187.099     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49426251       -29944.591    -1.000
   4   3s1/2  1/2  -1   3      -4.49190029        29942.183     1.000
                                                     -2.408     0.000

   4   3p3/2 -3/2  -2  14      -2.38704060        -4285.629    -1.000
   4   3p3/2 -1/2  -2   4      -2.38625960        -1466.134    -0.306
   4   3p1/2 -1/2   1   5      -2.46225255        -7525.968     0.306
   4   3p3/2  1/2  -2   4      -2.38549439         1393.930     0.359
   4   3p1/2  1/2   1   4      -2.46302123         7598.716    -0.359
   4   3p3/2  3/2  -2   3      -2.38474406         4285.085     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.332
                                      (S)             3.347
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000259

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278548      -345274.073    -0.997
   5   1s1/2  1/2  -1   2    -109.40278792       345274.076     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206129       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206341        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293958        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97294034        -1181.963    -0.333
   5   2p1/2 -1/2   1   5      -4.00528521        -6008.985     0.333
   5   2p3/2  1/2  -2   3      -3.97294110         1182.103     0.333
   5   2p1/2  1/2   1   3      -4.00528445         6008.845    -0.333
   5   2p3/2  3/2  -2   2      -3.97294186         3546.099     1.000
                                                     -0.000     0.000

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


          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    -355.64118578     -1761354.290    -0.992
   6   1s1/2  1/2  -1   2    -355.64118374      1761354.300     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322349      -154129.082    -0.999
   6   2s1/2  1/2  -1   2     -38.15322290       154129.075     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.28592313       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592268        -8615.379    -0.333
   6   2p1/2 -1/2   1   5     -31.70891502       -45067.362     0.332
   6   2p3/2  1/2  -2   6     -31.28592223         8615.332     0.333
   6   2p1/2  1/2   1   2     -31.70891548        45067.409    -0.332
   6   2p3/2  3/2  -2   2     -31.28592178        25846.065     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626900       -21246.339    -1.000
   6   3s1/2  1/2  -1   3      -3.38626386        21246.364     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300274        -2972.164    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300036         -990.846    -0.333
   6   3p1/2 -1/2   1   5      -1.70121330        -5196.890     0.333
   6   3p3/2  1/2  -2   3      -1.65299799          990.600     0.333
   6   3p1/2  1/2   1   3      -1.70121562         5197.125    -0.333
   6   3p3/2  3/2  -2   3      -1.65299561         2972.173     1.000
                                                     -0.000     0.000

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


          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    -392.04854055     -2023733.513    -0.991
   7   1s1/2  1/2  -1   1    -392.04853956      2023733.498     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00422157      -180158.482    -0.998
   7   2s1/2  1/2  -1   3     -43.00438736       180157.561     0.998
                                                     -0.921     0.000

   7   2p3/2 -3/2  -2   9     -35.60825174       -30276.090    -0.998
   7   2p3/2 -1/2  -2   3     -35.60829499       -10089.896    -0.333
   7   2p1/2 -1/2   1   5     -36.12862808       -53015.347     0.332
   7   2p3/2  1/2  -2   3     -35.60833824        10094.114     0.332
   7   2p1/2  1/2   1   3     -36.12858575        53011.288    -0.332
   7   2p3/2  3/2  -2   2     -35.60838150        30275.934     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808597       -25406.350    -1.000
   7   3s1/2  1/2  -1   3      -3.94851353        25406.659     1.000
                                                      0.308    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961490        -3603.692    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975322        -1194.448    -0.339
   7   3p1/2 -1/2   1   5      -2.09141595        -6336.604     0.339
   7   3p3/2  1/2  -2   3      -2.02989217         1208.173     0.327
   7   3p1/2  1/2   1   3      -2.09127653         6322.805    -0.327
   7   3p3/2  3/2  -2   3      -2.03003175         3603.767     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.625
                                      (S)            -0.628
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000096

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21522276     -2312161.545    -0.990
   8   1s1/2  1/2  -1   2    -430.21523027      2312161.304     0.990
                                                     -0.241     0.000

   8   2s1/2 -1/2  -1   7     -48.05917527      -209114.135    -0.998
   8   2s1/2  1/2  -1   3     -48.06065302       209105.905     0.998
                                                     -8.230     0.000

   8   2p3/2 -3/2  -2   9     -40.11401174       -35187.448    -0.998
   8   2p3/2 -1/2  -2   3     -40.11439716       -11711.000    -0.334
   8   2p1/2 -1/2   1   5     -40.74837701       -61900.697     0.333
   8   2p3/2  1/2  -2   3     -40.11478303        11746.932     0.331
   8   2p1/2  1/2   1   3     -40.74799968        61866.176    -0.330
   8   2p3/2  3/2  -2   3     -40.11516936        35186.058     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.49660857       -29947.521    -1.000
   8   3s1/2  1/2  -1   3      -4.50007404        29951.117     1.000
                                                      3.596    -0.000

   8   3p3/2 -3/2  -2  14      -2.38917101        -4286.522    -1.000
   8   3p3/2 -1/2  -2   4      -2.39026095        -1379.417    -0.371
   8   3p1/2 -1/2   1   5      -2.46821424        -7616.544     0.371
   8   3p3/2  1/2  -2   4      -2.39138238         1485.321     0.293
   8   3p1/2  1/2   1   4      -2.46708763         7509.828    -0.293
   8   3p3/2  3/2  -2   3      -2.39253821         4287.335     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.853
                                      (S)            -4.874
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000346


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756751
                  INT       -0.0317756751     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000184549
                  INT       -0.0000184549     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004745
                  INT        0.0000004745     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358734946
                  INT       -0.0358734946     RAT   1.0000000000
 IT   2  spin     DNS        0.0000122199
                  INT        0.0000122199     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000165267
                  INT       -0.0000165267     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139143277
                  INT       -0.0139143277     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005673616
                  INT       -0.0005673616     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000156625
                  INT        0.0000156625     RAT   1.0000000000
 IT   4  charge   DNS        0.0063996663
                  INT        0.0063996663     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010637463
                  INT       -0.0010637463     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060739
                  INT        0.0000060739     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307783
                  INT       -0.0322307783     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000132475
                  INT       -0.0000132475     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001044
                  INT       -0.0000001044     RAT   1.0000000001
 IT   6  charge   DNS       -0.0443894218
                  INT       -0.0443894218     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001188838
                  INT       -0.0001188838     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077962
                  INT        0.0000077962     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304569316
                  INT       -0.0304569316     RAT   1.0000000000
 IT   7  spin     DNS        0.0002280085
                  INT        0.0002280085     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000152878
                  INT       -0.0000152878     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100192110
                  INT       -0.0100192110     RAT   1.0000000000
 IT   8  spin     DNS        0.0013633890
                  INT        0.0013633890     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000381637
                  INT       -0.0000381637     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000220719
 <SCF>:     TOTDOSEF    33.2287076147  TOTDOSEFX   33.2287076147

 <CHRDNS>:  TOTNOS       9.0000220719  DQ           0.0000220719
 <CHRDNS>:  TOTDOS      33.2287076147  TOTDOSX     33.2287076147


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002207 els.
 E_F CORRECTION     -0.00000066
 NEW FERMI ENERGY    0.69801258


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.00
  p    1.7312   1.5380    0.0007  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0033   0.0002  -0.00039 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0002  -0.00009  0.00000   -0.00
 sum   4.0081   2.9820    0.0048   0.0001  -0.00037 -0.00000    -0.44 v+c   -0.44
 E_band         1.28434852 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.35 s      0.11
  p    2.7861   0.6779   -0.0046   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.1043  -0.0012   0.00466 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  19.3231   3.9053   -0.1084  -0.0010   0.00465 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887577 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.00 s      1.01
  p    2.6327   0.7423   -0.0033  -0.0001   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0902  -0.0101   0.00252  0.00015     0.08 cor    1.00
  f    0.3911   0.0637    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  21.9085   4.9988   -0.0930  -0.0103   0.00253  0.00015    -0.93 v+c    0.07
 E_band         2.84808098 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.40 s      3.35
  p    2.5869   0.7805   -0.0023  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1423   4.6023    0.0619  -0.0324  -0.01063  0.00031     0.25 cor    3.33
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3157   6.0791    0.0601  -0.0331  -0.01063  0.00031    -2.14 v+c    1.19
 E_band         3.49026712 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.35 s      0.01
  p    1.6941   1.5403    0.0014  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00029  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00028  0.00000     0.36 v+c    0.37
 E_band         1.27502464 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0019  -0.0003  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0637  -0.0002  -0.00280  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  16.9136   3.9231    0.0658  -0.0006  -0.00281  0.00005    -0.01 v+c    0.02
 E_band         2.17647788 [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    0.2353   0.5977    0.0008   0.0001  -0.00000 -0.00000     0.47 s     -0.63
  p    2.3913   0.7663    0.0018  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0732   3.5867    0.0910   0.0063  -0.00242 -0.00012    -0.06 cor   -0.62
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0919   5.0153    0.0929   0.0061  -0.00244 -0.00012     0.42 v+c   -0.20
 E_band         2.82227827 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.96 s     -4.87
  p    2.3663   0.8006    0.0008   0.0005  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9578   4.6061   -0.0034   0.0472   0.01786 -0.00056    -0.41 cor   -4.85
  f    0.3767   0.0618   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  23.9400   6.0960   -0.0025   0.0482   0.01786 -0.00056     2.55 v+c   -2.31
 E_band         3.47088333 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2287   9.0000             0.0019           -0.00005
 E_band         4.89050054 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981993040340964     
 <SCF>:   QEL    21.905345258961155     
 <SCF>:   QEL    22.998848344838493     
 <SCF>:   QEL    24.079070315622079     
 <SCF>:   QEL    13.000624706936092     
 <SCF>:   QEL    21.923128288553372     
 <SCF>:   QEL    23.015335175883603     
 <SCF>:   QEL    24.095963768242182     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90535  -0.09465   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09596   0.09596   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  3.6919D-05     B =  1.0587D-05
     rms-error for type  2:  V =  7.4556D-05     B =  9.8431D-06
     rms-error for type  3:  V =  2.1533D-05     B =  4.9240D-05
     rms-error for type  4:  V =  4.1949D-05     B =  1.8575D-04
     rms-error for type  5:  V =  4.4853D-05     B =  2.1604D-05
     rms-error for type  6:  V =  4.9184D-05     B =  3.1984D-05
     rms-error for type  7:  V =  2.7446D-05     B =  3.2533D-05
     rms-error for type  8:  V =  4.8346D-05     B =  2.0973D-04
     iter.  56     average:  V =  7.4556D-05     B =  2.0973D-04

     execution time for last iteration        11.083 sec


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


 *******************************************************************************
  56 ERR 0.746E-04 0.210E-03 EF  0.69801 -0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885136    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393025     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965633     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631281     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142445     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378128     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693758
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.038945     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053934     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742181
          Cr     4  24   2  p  3/2     -40.108586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402787     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641187     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153224     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708916
          Ti     6  22   2  p  3/2     -31.285923     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386266     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701214
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048542     2     2    core     -
          V      7  23   2  s  1/2     -43.004305     2     4    core     -
          V      7  23   2  p  1/2     -36.128607
          V      7  23   2  p  3/2     -35.608317     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215231     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059916     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748190
          Cr     8  24   2  p  3/2     -40.114592     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498341     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467618
          Cr     8  24   3  p  3/2      -2.390854     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302773      -345272.588    -0.997
   1   1s1/2  1/2  -1   2    -109.39302285       345272.590     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482942       -23341.048    -1.000
   1   2s1/2  1/2  -1   2      -6.75482412        23341.046     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563641        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563434        -1181.797    -0.333
   1   2p1/2 -1/2   1   5      -3.99796386        -6006.584     0.333
   1   2p3/2  1/2  -2   2      -3.96563227         1181.418     0.333
   1   2p1/2  1/2   1   2      -3.99796593         6006.964    -0.333
   1   2p3/2  3/2  -2   2      -3.96563020         3544.823     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    -355.63128052     -1761355.004    -0.992
   2   1s1/2  1/2  -1   1    -355.63128083      1761355.001     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14245946      -154129.432    -0.999
   2   2s1/2  1/2  -1   2     -38.14243066       154129.591     0.999
                                                      0.159    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524686       -25846.281    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523935        -8615.816    -0.333
   2   2p1/2 -1/2   1   5     -31.69822929       -45067.424     0.332
   2   2p3/2  1/2  -2   3     -31.27523184         8615.047     0.333
   2   2p1/2  1/2   1   2     -31.69823664        45068.165    -0.332
   2   2p3/2  3/2  -2   2     -31.27522433        25846.308     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816846       -21231.849    -1.000
   2   3s1/2  1/2  -1   3      -3.37808708        21231.805     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64565029        -2968.837    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562393         -990.981    -0.332
   2   3p1/2 -1/2   1   5      -1.69374491        -5189.938     0.332
   2   3p3/2  1/2  -2   3      -1.64559760          988.246     0.335
   2   3p1/2  1/2   1   3      -1.69377132         5192.687    -0.335
   2   3p3/2  3/2  -2   3      -1.64557130         2968.824     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000035

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894548     -2023733.390    -0.991
   3   1s1/2  1/2  -1   1    -392.03894455      2023733.421     0.991
                                                      0.032    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457429      -180157.253    -0.998
   3   2s1/2  1/2  -1   3     -42.99431559       180158.679     0.998
                                                      1.425    -0.000

   3   2p3/2 -3/2  -2   9     -35.59859165       -30275.948    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852382       -10095.332    -0.332
   3   2p1/2 -1/2   1   5     -36.11874830       -53010.236     0.331
   3   2p3/2  1/2  -2   3     -35.59845600        10088.718     0.333
   3   2p1/2  1/2   1   3     -36.11881470        53016.606    -0.332
   3   2p3/2  3/2  -2   3     -35.59838819        30276.189     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94053602       -25395.648    -1.000
   3   3s1/2  1/2  -1   3      -3.93986526        25395.194     1.000
                                                     -0.454     0.000

   3   3p3/2 -3/2  -2  14      -2.02257799        -3601.092    -1.000
   3   3p3/2 -1/2  -2   4      -2.02235787        -1211.310    -0.324
   3   3p1/2 -1/2   1   5      -2.08360928        -6314.178     0.324
   3   3p3/2  1/2  -2   3      -2.02213932         1189.718     0.343
   3   3p1/2  1/2   1   3      -2.08382851         6335.875    -0.342
   3   3p3/2  3/2  -2   3      -2.02192232         3600.984     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.997
                                      (S)             1.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000180

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889561     -2312160.242    -0.990
   4   1s1/2  1/2  -1   2    -430.20888926      2312160.406     0.990
                                                      0.164    -0.000

   4   2s1/2 -1/2  -1   7     -48.05443532      -209106.721    -0.998
   4   2s1/2  1/2  -1   3     -48.05343204       209112.301     0.998
                                                      5.580    -0.000

   4   2p3/2 -3/2  -2   9     -40.10897907       -35186.157    -0.998
   4   2p3/2 -1/2  -2   3     -40.10871674       -11741.103    -0.332
   4   2p1/2 -1/2   1   5     -40.74205268       -61871.518     0.331
   4   2p3/2  1/2  -2   3     -40.10845462        11716.694     0.334
   4   2p1/2  1/2   1   3     -40.74230901        61894.970    -0.333
   4   2p3/2  3/2  -2   3     -40.10819272        35187.100     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49425991       -29944.589    -1.000
   4   3s1/2  1/2  -1   3      -4.49190226        29942.186     1.000
                                                     -2.403     0.000

   4   3p3/2 -3/2  -2  14      -2.38703810        -4285.628    -1.000
   4   3p3/2 -1/2  -2   4      -2.38625864        -1466.059    -0.306
   4   3p1/2 -1/2   1   5      -2.46225295        -7526.044     0.306
   4   3p3/2  1/2  -2   4      -2.38549491         1393.993     0.359
   4   3p1/2  1/2   1   4      -2.46302015         7598.651    -0.359
   4   3p3/2  3/2  -2   3      -2.38474599         4285.085     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.326
                                      (S)             3.341
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000258

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278530      -345274.074    -0.997
   5   1s1/2  1/2  -1   2    -109.40278772       345274.077     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206067       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206276        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293896        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293971        -1181.964    -0.333
   5   2p1/2 -1/2   1   5      -4.00528457        -6008.984     0.333
   5   2p3/2  1/2  -2   3      -3.97294046         1182.102     0.333
   5   2p1/2  1/2   1   3      -4.00528382         6008.845    -0.333
   5   2p3/2  3/2  -2   2      -3.97294122         3546.099     1.000
                                                     -0.000     0.000

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


          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    -355.64118797     -1761354.293    -0.992
   6   1s1/2  1/2  -1   2    -355.64118594      1761354.302     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322420      -154129.084    -0.999
   6   2s1/2  1/2  -1   2     -38.15322346       154129.079     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.28592399       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592350        -8615.381    -0.333
   6   2p1/2 -1/2   1   5     -31.70891582       -45067.361     0.332
   6   2p3/2  1/2  -2   6     -31.28592301         8615.330     0.333
   6   2p1/2  1/2   1   2     -31.70891632        45067.412    -0.332
   6   2p3/2  3/2  -2   2     -31.28592253        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626894       -21246.339    -1.000
   6   3s1/2  1/2  -1   3      -3.38626334        21246.365     1.000
                                                      0.026    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300267        -2972.164    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300015         -990.853    -0.333
   6   3p1/2 -1/2   1   5      -1.70121294        -5196.882     0.333
   6   3p3/2  1/2  -2   3      -1.65299763          990.593     0.333
   6   3p1/2  1/2   1   3      -1.70121541         5197.133    -0.333
   6   3p3/2  3/2  -2   3      -1.65299511         2972.173     1.000
                                                     -0.000     0.000

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


          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    -392.04854225     -2023733.515    -0.991
   7   1s1/2  1/2  -1   1    -392.04854125      2023733.500     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00422166      -180158.486    -0.998
   7   2s1/2  1/2  -1   3     -43.00438795       180157.562     0.998
                                                     -0.924     0.000

   7   2p3/2 -3/2  -2   9     -35.60825204       -30276.091    -0.998
   7   2p3/2 -1/2  -2   3     -35.60829541       -10089.890    -0.333
   7   2p1/2 -1/2   1   5     -36.12862865       -53015.355     0.332
   7   2p3/2  1/2  -2   3     -35.60833880        10094.120     0.332
   7   2p1/2  1/2   1   3     -36.12858619        53011.283    -0.332
   7   2p3/2  3/2  -2   2     -35.60838219        30275.934     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808498       -25406.349    -1.000
   7   3s1/2  1/2  -1   3      -3.94851383        25406.659     1.000
                                                      0.309    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961396        -3603.691    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975270        -1194.428    -0.339
   7   3p1/2 -1/2   1   5      -2.09141585        -6336.624     0.339
   7   3p3/2  1/2  -2   3      -2.02989206         1208.195     0.327
   7   3p1/2  1/2   1   3      -2.09127601         6322.783    -0.327
   7   3p3/2  3/2  -2   3      -2.03003207         3603.767     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.626
                                      (S)            -0.630
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000097

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21522688     -2312161.549    -0.990
   8   1s1/2  1/2  -1   2    -430.21523438      2312161.308     0.990
                                                     -0.240     0.000

   8   2s1/2 -1/2  -1   7     -48.05917783      -209114.135    -0.998
   8   2s1/2  1/2  -1   3     -48.06065331       209105.917     0.998
                                                     -8.217     0.000

   8   2p3/2 -3/2  -2   9     -40.11401439       -35187.448    -0.998
   8   2p3/2 -1/2  -2   3     -40.11439921       -11711.028    -0.334
   8   2p1/2 -1/2   1   5     -40.74837850       -61900.673     0.333
   8   2p3/2  1/2  -2   3     -40.11478448        11746.904     0.331
   8   2p1/2  1/2   1   3     -40.74800175        61866.205    -0.330
   8   2p3/2  3/2  -2   3     -40.11517022        35186.060     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.49661095       -29947.524    -1.000
   8   3s1/2  1/2  -1   3      -4.50007105        29951.115     1.000
                                                      3.591    -0.000

   8   3p3/2 -3/2  -2  14      -2.38917337        -4286.522    -1.000
   8   3p3/2 -1/2  -2   4      -2.39026165        -1379.489    -0.371
   8   3p1/2 -1/2   1   5      -2.46821300        -7616.472     0.371
   8   3p3/2  1/2  -2   4      -2.39138134         1485.228     0.293
   8   3p1/2  1/2   1   4      -2.46708813         7509.921    -0.293
   8   3p3/2  3/2  -2   3      -2.39253532         4287.334     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.845
                                      (S)            -4.867
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000345


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755843
                  INT       -0.0317755843     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000184431
                  INT       -0.0000184431     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004749
                  INT        0.0000004749     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358741324
                  INT       -0.0358741324     RAT   1.0000000000
 IT   2  spin     DNS        0.0000122308
                  INT        0.0000122308     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000165117
                  INT       -0.0000165117     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146852
                  INT       -0.0139146852     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005662929
                  INT       -0.0005662929     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000156162
                  INT        0.0000156162     RAT   1.0000000000
 IT   4  charge   DNS        0.0063998382
                  INT        0.0063998382     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010620918
                  INT       -0.0010620918     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060569
                  INT        0.0000060569     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307246
                  INT       -0.0322307246     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000132335
                  INT       -0.0000132335     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001037
                  INT       -0.0000001037     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443896377
                  INT       -0.0443896377     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001188048
                  INT       -0.0001188048     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077818
                  INT        0.0000077818     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304569773
                  INT       -0.0304569773     RAT   1.0000000000
 IT   7  spin     DNS        0.0002279286
                  INT        0.0002279286     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000152947
                  INT       -0.0000152947     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100190173
                  INT       -0.0100190173     RAT   1.0000000000
 IT   8  spin     DNS        0.0013610069
                  INT        0.0013610069     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000381134
                  INT       -0.0000381134     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999934166
 <SCF>:     TOTDOSEF    33.2289640001  TOTDOSEFX   33.2289640001

 <CHRDNS>:  TOTNOS       8.9999934166  DQ          -0.0000065834
 <CHRDNS>:  TOTDOS      33.2289640001  TOTDOSX     33.2289640001


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000658 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.69801278


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.00
  p    1.7312   1.5380    0.0007  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0033   0.0002  -0.00039 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0002  -0.00009  0.00000   -0.00
 sum   4.0082   2.9820    0.0048   0.0001  -0.00037 -0.00000    -0.44 v+c   -0.44
 E_band         1.28434911 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.35 s      0.11
  p    2.7862   0.6779   -0.0046   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9162   2.5988   -0.1041  -0.0012   0.00465 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  19.3233   3.9053   -0.1082  -0.0010   0.00464 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887620 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -1.00 s      1.00
  p    2.6328   0.7423   -0.0033  -0.0001   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6754   3.5891   -0.0901  -0.0101   0.00252  0.00015     0.08 cor    1.00
  f    0.3911   0.0637    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  21.9087   4.9988   -0.0929  -0.0103   0.00253  0.00015    -0.93 v+c    0.07
 E_band         2.84808162 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.39 s      3.34
  p    2.5869   0.7805   -0.0023  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1425   4.6023    0.0617  -0.0323  -0.01061  0.00031     0.25 cor    3.33
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3159   6.0791    0.0600  -0.0331  -0.01061  0.00031    -2.14 v+c    1.19
 E_band         3.49026840 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.35 s      0.01
  p    1.6941   1.5403    0.0014  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00029  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00028  0.00000     0.36 v+c    0.37
 E_band         1.27502506 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0019  -0.0003  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7572   2.5937    0.0635  -0.0002  -0.00279  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum  16.9137   3.9231    0.0656  -0.0006  -0.00280  0.00005    -0.01 v+c    0.02
 E_band         2.17647805 [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    0.2353   0.5977    0.0008   0.0001  -0.00000 -0.00000     0.47 s     -0.63
  p    2.3913   0.7663    0.0018  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0733   3.5867    0.0908   0.0063  -0.00242 -0.00012    -0.06 cor   -0.63
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0921   5.0153    0.0928   0.0061  -0.00243 -0.00012     0.42 v+c   -0.21
 E_band         2.82227904 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.96 s     -4.87
  p    2.3663   0.8006    0.0008   0.0005  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9579   4.6061   -0.0034   0.0471   0.01783 -0.00056    -0.41 cor   -4.85
  f    0.3767   0.0618   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  23.9401   6.0960   -0.0025   0.0481   0.01783 -0.00056     2.54 v+c   -2.30
 E_band         3.47088463 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0019           -0.00005
 E_band         4.89050193 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981993164802255     
 <SCF>:   QEL    21.905344825420890     
 <SCF>:   QEL    22.998848179310418     
 <SCF>:   QEL    24.079071124545120     
 <SCF>:   QEL    13.000624103859780     
 <SCF>:   QEL    21.923127461834600     
 <SCF>:   QEL    23.015335312589070     
 <SCF>:   QEL    24.095964595488443     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09596   0.09596  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885134

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  3.9874D-05     B =  1.0883D-05
     rms-error for type  2:  V =  6.5982D-05     B =  1.0095D-05
     rms-error for type  3:  V =  2.0038D-05     B =  4.7811D-05
     rms-error for type  4:  V =  3.2153D-05     B =  1.8590D-04
     rms-error for type  5:  V =  3.9561D-05     B =  2.1723D-05
     rms-error for type  6:  V =  3.9266D-05     B =  3.2641D-05
     rms-error for type  7:  V =  2.4108D-05     B =  3.4802D-05
     rms-error for type  8:  V =  3.5133D-05     B =  2.0887D-04
     iter.  57     average:  V =  6.5982D-05     B =  2.0887D-04

     execution time for last iteration        11.133 sec


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


 *******************************************************************************
  57 ERR 0.660E-04 0.209E-03 EF  0.69801  0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885134    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393025     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965633     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631282     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142445     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378128     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693758
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.038944     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940200     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742179
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402784     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641187     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708916
          Ti     6  22   2  p  3/2     -31.285923     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386266     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701214
          Ti     6  22   3  p  3/2      -1.652998     6    18    core     -

          V      7  23   1  s  1/2    -392.048540     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608316     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059914     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748188
          Cr     8  24   2  p  3/2     -40.114591     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498341     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467617
          Cr     8  24   3  p  3/2      -2.390854     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302711      -345272.587    -0.997
   1   1s1/2  1/2  -1   2    -109.39302225       345272.589     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482924       -23341.048    -1.000
   1   2s1/2  1/2  -1   2      -6.75482395        23341.047     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563623        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563416        -1181.797    -0.333
   1   2p1/2 -1/2   1   5      -3.99796369        -6006.585     0.333
   1   2p3/2  1/2  -2   2      -3.96563210         1181.418     0.333
   1   2p1/2  1/2   1   2      -3.99796575         6006.963    -0.333
   1   2p3/2  3/2  -2   2      -3.96563003         3544.823     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    -355.63128183     -1761355.005    -0.992
   2   1s1/2  1/2  -1   1    -355.63128214      1761355.002     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14245983      -154129.434    -0.999
   2   2s1/2  1/2  -1   2     -38.14243113       154129.593     0.999
                                                      0.158    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524733       -25846.281    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523985        -8615.814    -0.333
   2   2p1/2 -1/2   1   5     -31.69822982       -45067.426     0.332
   2   2p3/2  1/2  -2   3     -31.27523237         8615.049     0.333
   2   2p1/2  1/2   1   2     -31.69823715        45068.164    -0.332
   2   2p3/2  3/2  -2   2     -31.27522489        25846.308     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816815       -21231.849    -1.000
   2   3s1/2  1/2  -1   3      -3.37808704        21231.806     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.64564997        -2968.837    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562369         -990.977    -0.332
   2   3p1/2 -1/2   1   5      -1.69374476        -5189.943     0.332
   2   3p3/2  1/2  -2   3      -1.64559745          988.250     0.335
   2   3p1/2  1/2   1   3      -1.69377109         5192.683    -0.335
   2   3p3/2  3/2  -2   3      -1.64557123         2968.825     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000035

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894480     -2023733.390    -0.991
   3   1s1/2  1/2  -1   1    -392.03894388      2023733.422     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.99457171      -180157.262    -0.998
   3   2s1/2  1/2  -1   3     -42.99431617       180158.670     0.998
                                                      1.408    -0.000

   3   2p3/2 -3/2  -2   9     -35.59858944       -30275.949    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852243       -10095.291    -0.332
   3   2p1/2 -1/2   1   5     -36.11874773       -53010.275     0.331
   3   2p3/2  1/2  -2   3     -35.59845544        10088.758     0.333
   3   2p1/2  1/2   1   3     -36.11881332        53016.567    -0.332
   3   2p3/2  3/2  -2   3     -35.59838846        30276.188     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94053148       -25395.644    -1.000
   3   3s1/2  1/2  -1   3      -3.93986892        25395.195     1.000
                                                     -0.449     0.000

   3   3p3/2 -3/2  -2  14      -2.02257358        -3601.091    -1.000
   3   3p3/2 -1/2  -2   4      -2.02235617        -1211.173    -0.324
   3   3p1/2 -1/2   1   5      -2.08361018        -6314.314     0.324
   3   3p3/2  1/2  -2   3      -2.02214030         1189.846     0.343
   3   3p1/2  1/2   1   3      -2.08382672         6335.746    -0.342
   3   3p3/2  3/2  -2   3      -2.02192593         3600.984     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.985
                                      (S)             0.991
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000178

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889433     -2312160.243    -0.990
   4   1s1/2  1/2  -1   2    -430.20888804      2312160.406     0.990
                                                      0.163    -0.000

   4   2s1/2 -1/2  -1   7     -48.05442901      -209106.746    -0.998
   4   2s1/2  1/2  -1   3     -48.05343506       209112.274     0.998
                                                      5.528    -0.000

   4   2p3/2 -3/2  -2   9     -40.10897378       -35186.162    -0.998
   4   2p3/2 -1/2  -2   3     -40.10871389       -11740.989    -0.332
   4   2p1/2 -1/2   1   5     -40.74205224       -61871.628     0.331
   4   2p3/2  1/2  -2   3     -40.10845422        11716.808     0.334
   4   2p1/2  1/2   1   3     -40.74230618        61894.861    -0.333
   4   2p3/2  3/2  -2   3     -40.10819475        35187.095     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49424844       -29944.575    -1.000
   4   3s1/2  1/2  -1   3      -4.49191275        29942.194     1.000
                                                     -2.381     0.000

   4   3p3/2 -3/2  -2  14      -2.38702700        -4285.625    -1.000
   4   3p3/2 -1/2  -2   4      -2.38625495        -1465.693    -0.306
   4   3p1/2 -1/2   1   5      -2.46225581        -7526.411     0.306
   4   3p3/2  1/2  -2   4      -2.38549833         1394.300     0.359
   4   3p1/2  1/2   1   4      -2.46301586         7598.341    -0.359
   4   3p3/2  3/2  -2   3      -2.38475625         4285.087     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.295
                                      (S)             3.310
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000256

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278328      -345274.073    -0.997
   5   1s1/2  1/2  -1   2    -109.40278566       345274.076     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205947       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206152        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293774        -3546.099    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293848        -1181.965    -0.333
   5   2p1/2 -1/2   1   5      -4.00528332        -6008.982     0.333
   5   2p3/2  1/2  -2   3      -3.97293921         1182.101     0.333
   5   2p1/2  1/2   1   3      -4.00528258         6008.847    -0.333
   5   2p3/2  3/2  -2   2      -3.97293995         3546.099     1.000
                                                     -0.000     0.000

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


          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    -355.64118789     -1761354.293    -0.992
   6   1s1/2  1/2  -1   2    -355.64118589      1761354.303     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322391      -154129.084    -0.999
   6   2s1/2  1/2  -1   2     -38.15322281       154129.080     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.28592369       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592311        -8615.385    -0.333
   6   2p1/2 -1/2   1   5     -31.70891534       -45067.357     0.332
   6   2p3/2  1/2  -2   6     -31.28592254         8615.326     0.333
   6   2p1/2  1/2   1   2     -31.70891593        45067.417    -0.332
   6   2p3/2  3/2  -2   2     -31.28592196        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626900       -21246.339    -1.000
   6   3s1/2  1/2  -1   3      -3.38626237        21246.364     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300274        -2972.164    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299988         -990.871    -0.333
   6   3p1/2 -1/2   1   5      -1.70121233        -5196.864     0.333
   6   3p3/2  1/2  -2   3      -1.65299702          990.575     0.333
   6   3p1/2  1/2   1   3      -1.70121514         5197.151    -0.333
   6   3p3/2  3/2  -2   3      -1.65299416         2972.173     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.032
  *********************************************************


          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    -392.04854085     -2023733.515    -0.991
   7   1s1/2  1/2  -1   1    -392.04853985      2023733.500     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00421957      -180158.489    -0.998
   7   2s1/2  1/2  -1   3     -43.00438713       180157.558     0.998
                                                     -0.931     0.000

   7   2p3/2 -3/2  -2   9     -35.60825008       -30276.092    -0.998
   7   2p3/2 -1/2  -2   3     -35.60829378       -10089.874    -0.333
   7   2p1/2 -1/2   1   5     -36.12862735       -53015.370     0.332
   7   2p3/2  1/2  -2   3     -35.60833750        10094.136     0.332
   7   2p1/2  1/2   1   3     -36.12858456        53011.267    -0.332
   7   2p3/2  3/2  -2   2     -35.60838122        30275.934     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808277       -25406.346    -1.000
   7   3s1/2  1/2  -1   3      -3.94851492        25406.657     1.000
                                                      0.312    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961184        -3603.691    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975165        -1194.376    -0.339
   7   3p1/2 -1/2   1   5      -2.09141589        -6336.676     0.339
   7   3p3/2  1/2  -2   3      -2.02989209         1208.249     0.327
   7   3p1/2  1/2   1   3      -2.09127497         6322.728    -0.327
   7   3p3/2  3/2  -2   3      -2.03003319         3603.766     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.631
                                      (S)            -0.635
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000098

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21522574     -2312161.549    -0.990
   8   1s1/2  1/2  -1   2    -430.21523317      2312161.310     0.990
                                                     -0.238     0.000

   8   2s1/2 -1/2  -1   7     -48.05918250      -209114.099    -0.998
   8   2s1/2  1/2  -1   3     -48.06064567       209105.951     0.998
                                                     -8.149     0.000

   8   2p3/2 -3/2  -2   9     -40.11401772       -35187.442    -0.998
   8   2p3/2 -1/2  -2   3     -40.11439934       -11711.177    -0.334
   8   2p1/2 -1/2   1   5     -40.74837543       -61900.530     0.333
   8   2p3/2  1/2  -2   3     -40.11478140        11746.754     0.331
   8   2p1/2  1/2   1   3     -40.74800183        61866.350    -0.330
   8   2p3/2  3/2  -2   3     -40.11516391        35186.066     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.49662499       -29947.536    -1.000
   8   3s1/2  1/2  -1   3      -4.50005624        29951.097     1.000
                                                      3.561    -0.000

   8   3p3/2 -3/2  -2  14      -2.38918705        -4286.525    -1.000
   8   3p3/2 -1/2  -2   4      -2.39026653        -1379.874    -0.371
   8   3p1/2 -1/2   1   5      -2.46820744        -7616.082     0.371
   8   3p3/2  1/2  -2   4      -2.39137690         1484.730     0.294
   8   3p1/2  1/2   1   4      -2.46709193         7510.421    -0.294
   8   3p3/2  3/2  -2   3      -2.39252098         4287.330     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.805
                                      (S)            -4.826
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000342


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317755935
                  INT       -0.0317755935     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000183517
                  INT       -0.0000183517     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004749
                  INT        0.0000004749     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358740804
                  INT       -0.0358740804     RAT   1.0000000000
 IT   2  spin     DNS        0.0000122563
                  INT        0.0000122563     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000164105
                  INT       -0.0000164105     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139146962
                  INT       -0.0139146962     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005611125
                  INT       -0.0005611125     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000154222
                  INT        0.0000154222     RAT   1.0000000000
 IT   4  charge   DNS        0.0063999233
                  INT        0.0063999233     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010533918
                  INT       -0.0010533918     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000059864
                  INT        0.0000059864     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307220
                  INT       -0.0322307220     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000131489
                  INT       -0.0000131489     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001008
                  INT       -0.0000001008     RAT   1.0000000001
 IT   6  charge   DNS       -0.0443896317
                  INT       -0.0443896317     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001181366
                  INT       -0.0001181366     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000077076
                  INT        0.0000077076     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304569868
                  INT       -0.0304569868     RAT   1.0000000000
 IT   7  spin     DNS        0.0002270517
                  INT        0.0002270517     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000152756
                  INT       -0.0000152756     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100190387
                  INT       -0.0100190387     RAT   1.0000000000
 IT   8  spin     DNS        0.0013488949
                  INT        0.0013488949     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000378238
                  INT       -0.0000378238     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999926607
 <SCF>:     TOTDOSEF    33.2289520367  TOTDOSEFX   33.2289520367

 <CHRDNS>:  TOTNOS       8.9999926607  DQ          -0.0000073393
 <CHRDNS>:  TOTDOS      33.2289520367  TOTDOSX     33.2289520367


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000734 els.
 E_F CORRECTION      0.00000022
 NEW FERMI ENERGY    0.69801300


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.00
  p    1.7312   1.5380    0.0007  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0033   0.0002  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0002  -0.00009  0.00000   -0.00
 sum   4.0081   2.9820    0.0048   0.0001  -0.00037 -0.00000    -0.44 v+c   -0.44
 E_band         1.28434987 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.35 s      0.11
  p    2.7862   0.6779   -0.0046   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.1034  -0.0012   0.00461 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  19.3233   3.9053   -0.1075  -0.0010   0.00460 -0.00009    -0.37 v+c   -0.26
 E_band         2.19887697 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.99 s      0.99
  p    2.6328   0.7423   -0.0033  -0.0001   0.00009 -0.00001    -0.00 ns    -0.01
  d   18.6754   3.5891   -0.0896  -0.0100   0.00251  0.00015     0.08 cor    0.99
  f    0.3911   0.0637    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  21.9087   4.9988   -0.0924  -0.0101   0.00251  0.00015    -0.92 v+c    0.07
 E_band         2.84808248 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.37 s      3.31
  p    2.5869   0.7805   -0.0024  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1425   4.6023    0.0610  -0.0320  -0.01051  0.00031     0.25 cor    3.30
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3159   6.0791    0.0592  -0.0328  -0.01051  0.00031    -2.12 v+c    1.18
 E_band         3.49027014 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.35 s      0.01
  p    1.6941   1.5403    0.0014  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0024  -0.0003   0.00028  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00027  0.00000     0.35 v+c    0.36
 E_band         1.27502526 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0019  -0.0003  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7572   2.5937    0.0629  -0.0002  -0.00277  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  16.9137   3.9231    0.0650  -0.0006  -0.00278  0.00005    -0.01 v+c    0.02
 E_band         2.17647789 [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    0.2353   0.5977    0.0008   0.0001  -0.00000 -0.00000     0.47 s     -0.63
  p    2.3913   0.7663    0.0017  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0733   3.5867    0.0900   0.0063  -0.00238 -0.00012    -0.06 cor   -0.63
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0921   5.0153    0.0919   0.0062  -0.00239 -0.00012     0.42 v+c   -0.21
 E_band         2.82227959 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.93 s     -4.83
  p    2.3663   0.8006    0.0008   0.0005  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9579   4.6061   -0.0034   0.0467   0.01768 -0.00055    -0.41 cor   -4.80
  f    0.3767   0.0618   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  23.9402   6.0960   -0.0025   0.0477   0.01768 -0.00055     2.52 v+c   -2.29
 E_band         3.47088670 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0019           -0.00005
 E_band         4.89050360 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981993736822687     
 <SCF>:   QEL    21.905344630841977     
 <SCF>:   QEL    22.998848237592370     
 <SCF>:   QEL    24.079072234120318     
 <SCF>:   QEL    13.000622429576056     
 <SCF>:   QEL    21.923125929075955     
 <SCF>:   QEL    23.015335158385096     
 <SCF>:   QEL    24.095966122993151     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885134

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  3.7976D-05     B =  1.0994D-05
     rms-error for type  2:  V =  5.4076D-05     B =  1.0171D-05
     rms-error for type  3:  V =  1.7325D-05     B =  4.3884D-05
     rms-error for type  4:  V =  2.2900D-05     B =  1.8181D-04
     rms-error for type  5:  V =  3.2004D-05     B =  2.1570D-05
     rms-error for type  6:  V =  2.4152D-05     B =  3.4782D-05
     rms-error for type  7:  V =  1.9935D-05     B =  4.2301D-05
     rms-error for type  8:  V =  1.3645D-05     B =  2.0863D-04
     iter.  58     average:  V =  5.4076D-05     B =  2.0863D-04

     execution time for last iteration        11.094 sec


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


 *******************************************************************************
  58 ERR 0.541E-04 0.209E-03 EF  0.69801  0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885134    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393024     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631282     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142446     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698234
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378128     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693758
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.038942     2     2    core     -
          V      3  23   2  s  1/2     -42.994442     2     4    core     -
          V      3  23   2  p  1/2     -36.118779
          V      3  23   2  p  3/2     -35.598487     6    10    core     -
          V      3  23   3  s  1/2      -3.940200     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208885     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053928     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742175
          Cr     4  24   2  p  3/2     -40.108580     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402782     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005282
          Al     5  13   2  p  3/2      -3.972938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641185     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386266     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701214
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048536     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128603
          V      7  23   2  p  3/2     -35.608313     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029822     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215223     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059910     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748184
          Cr     8  24   2  p  3/2     -40.114587     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498341     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467618
          Cr     8  24   3  p  3/2      -2.390854     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302608      -345272.583    -0.997
   1   1s1/2  1/2  -1   2    -109.39302127       345272.585     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483001       -23341.049    -1.000
   1   2s1/2  1/2  -1   2      -6.75482479        23341.047     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563699        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563495        -1181.795    -0.333
   1   2p1/2 -1/2   1   5      -3.99796450        -6006.587     0.333
   1   2p3/2  1/2  -2   2      -3.96563291         1181.421     0.333
   1   2p1/2  1/2   1   2      -3.99796654         6006.961    -0.333
   1   2p3/2  3/2  -2   2      -3.96563088         3544.823     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    -355.63128201     -1761355.005    -0.992
   2   1s1/2  1/2  -1   1    -355.63128232      1761355.002     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14246009      -154129.434    -0.999
   2   2s1/2  1/2  -1   2     -38.14243162       154129.591     0.999
                                                      0.157    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524760       -25846.281    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524018        -8615.811    -0.333
   2   2p1/2 -1/2   1   5     -31.69823021       -45067.428     0.332
   2   2p3/2  1/2  -2   3     -31.27523276         8615.052     0.333
   2   2p1/2  1/2   1   2     -31.69823748        45068.161    -0.332
   2   2p3/2  3/2  -2   2     -31.27522533        25846.308     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816824       -21231.851    -1.000
   2   3s1/2  1/2  -1   3      -3.37808776        21231.808     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.64565000        -2968.838    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562393         -990.967    -0.332
   2   3p1/2 -1/2   1   5      -1.69374520        -5189.955     0.332
   2   3p3/2  1/2  -2   3      -1.64559788          988.261     0.335
   2   3p1/2  1/2   1   3      -1.69377132         5192.673    -0.335
   2   3p3/2  3/2  -2   3      -1.64557186         2968.825     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.111
  *********************************************************


          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    -392.03894222     -2023733.389    -0.991
   3   1s1/2  1/2  -1   1    -392.03894130      2023733.420     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.99456797      -180157.270    -0.998
   3   2s1/2  1/2  -1   3     -42.99431659       180158.655     0.998
                                                      1.385    -0.000

   3   2p3/2 -3/2  -2   9     -35.59858602       -30275.950    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852010       -10095.238    -0.332
   3   2p1/2 -1/2   1   5     -36.11874647       -53010.326     0.331
   3   2p3/2  1/2  -2   3     -35.59845420        10088.811     0.333
   3   2p1/2  1/2   1   3     -36.11881100        53016.515    -0.332
   3   2p3/2  3/2  -2   3     -35.59838831        30276.185     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94052613       -25395.638    -1.000
   3   3s1/2  1/2  -1   3      -3.93987437        25395.197     1.000
                                                     -0.441     0.000

   3   3p3/2 -3/2  -2  14      -2.02256838        -3601.090    -1.000
   3   3p3/2 -1/2  -2   4      -2.02235454        -1210.994    -0.324
   3   3p1/2 -1/2   1   5      -2.08361196        -6314.494     0.324
   3   3p3/2  1/2  -2   3      -2.02214218         1190.015     0.342
   3   3p1/2  1/2   1   3      -2.08382498         6335.576    -0.342
   3   3p3/2  3/2  -2   3      -2.02193128         3600.985     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.969
                                      (S)             0.974
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000175

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20888801     -2312160.243    -0.990
   4   1s1/2  1/2  -1   2    -430.20888179      2312160.403     0.990
                                                      0.160    -0.000

   4   2s1/2 -1/2  -1   7     -48.05441835      -209106.775    -0.998
   4   2s1/2  1/2  -1   3     -48.05343789       209112.228     0.998
                                                      5.453    -0.000

   4   2p3/2 -3/2  -2   9     -40.10896422       -35186.167    -0.998
   4   2p3/2 -1/2  -2   3     -40.10870786       -11740.823    -0.332
   4   2p1/2 -1/2   1   5     -40.74204965       -61871.783     0.331
   4   2p3/2  1/2  -2   3     -40.10845171        11716.970     0.334
   4   2p1/2  1/2   1   3     -40.74230015        61894.702    -0.333
   4   2p3/2  3/2  -2   3     -40.10819575        35187.087     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49423255       -29944.556    -1.000
   4   3s1/2  1/2  -1   3      -4.49192869        29942.206     1.000
                                                     -2.350     0.000

   4   3p3/2 -3/2  -2  14      -2.38701157        -4285.621    -1.000
   4   3p3/2 -1/2  -2   4      -2.38625026        -1465.163    -0.307
   4   3p1/2 -1/2   1   5      -2.46226063        -7526.942     0.307
   4   3p3/2  1/2  -2   4      -2.38550396         1394.745     0.359
   4   3p1/2  1/2   1   4      -2.46301032         7597.890    -0.359
   4   3p3/2  3/2  -2   3      -2.38477181         4285.090     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.249
                                      (S)             3.264
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000252

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278055      -345274.069    -0.997
   5   1s1/2  1/2  -1   2    -109.40278291       345274.072     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205894       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206097        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293719        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293792        -1181.966    -0.333
   5   2p1/2 -1/2   1   5      -4.00528275        -6008.981     0.333
   5   2p3/2  1/2  -2   3      -3.97293865         1182.100     0.333
   5   2p1/2  1/2   1   3      -4.00528202         6008.847    -0.333
   5   2p3/2  3/2  -2   2      -3.97293937         3546.099     1.000
                                                     -0.000     0.000

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


          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    -355.64118612     -1761354.291    -0.992
   6   1s1/2  1/2  -1   2    -355.64118414      1761354.301     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322335      -154129.080    -0.999
   6   2s1/2  1/2  -1   2     -38.15322201       154129.078     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28592299       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592235        -8615.388    -0.333
   6   2p1/2 -1/2   1   5     -31.70891451       -45067.353     0.332
   6   2p3/2  1/2  -2   6     -31.28592171         8615.323     0.333
   6   2p1/2  1/2   1   2     -31.70891515        45067.419    -0.332
   6   2p3/2  3/2  -2   2     -31.28592107        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626949       -21246.340    -1.000
   6   3s1/2  1/2  -1   3      -3.38626219        21246.365     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300319        -2972.164    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300011         -990.882    -0.333
   6   3p1/2 -1/2   1   5      -1.70121235        -5196.853     0.333
   6   3p3/2  1/2  -2   3      -1.65299704          990.564     0.333
   6   3p1/2  1/2   1   3      -1.70121537         5197.162    -0.333
   6   3p3/2  3/2  -2   3      -1.65299396         2972.173     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          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    -392.04853692     -2023733.513    -0.991
   7   1s1/2  1/2  -1   1    -392.04853591      2023733.498     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00421679      -180158.486    -0.998
   7   2s1/2  1/2  -1   3     -43.00438516       180157.551     0.998
                                                     -0.936     0.000

   7   2p3/2 -3/2  -2   9     -35.60824719       -30276.091    -0.998
   7   2p3/2 -1/2  -2   3     -35.60829111       -10089.863    -0.333
   7   2p1/2 -1/2   1   5     -36.12862487       -53015.378     0.332
   7   2p3/2  1/2  -2   3     -35.60833503        10094.147     0.332
   7   2p1/2  1/2   1   3     -36.12858187        53011.256    -0.332
   7   2p3/2  3/2  -2   2     -35.60837897        30275.932     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808160       -25406.342    -1.000
   7   3s1/2  1/2  -1   3      -3.94851592        25406.656     1.000
                                                      0.313    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961074        -3603.690    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975125        -1194.341    -0.339
   7   3p1/2 -1/2   1   5      -2.09141620        -6336.709     0.339
   7   3p3/2  1/2  -2   3      -2.02989240         1208.284     0.327
   7   3p1/2  1/2   1   3      -2.09127458         6322.691    -0.327
   7   3p3/2  3/2  -2   3      -2.03003421         3603.766     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.635
                                      (S)            -0.638
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000098

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21521945     -2312161.544    -0.990
   8   1s1/2  1/2  -1   2    -430.21522678      2312161.309     0.990
                                                     -0.235     0.000

   8   2s1/2 -1/2  -1   7     -48.05918829      -209114.038    -0.998
   8   2s1/2  1/2  -1   3     -48.06063257       209105.994     0.998
                                                     -8.043     0.000

   8   2p3/2 -3/2  -2   9     -40.11402107       -35187.431    -0.998
   8   2p3/2 -1/2  -2   3     -40.11439776       -11711.405    -0.334
   8   2p1/2 -1/2   1   5     -40.74836892       -61900.308     0.333
   8   2p3/2  1/2  -2   3     -40.11477489        11746.522     0.331
   8   2p1/2  1/2   1   3     -40.74800014        61866.568    -0.330
   8   2p3/2  3/2  -2   3     -40.11515246        35186.073     0.998
                                                      0.021     0.000

   8   3s1/2 -1/2  -1  11      -4.49664729       -29947.557    -1.000
   8   3s1/2  1/2  -1   3      -4.50003437        29951.070     1.000
                                                      3.513    -0.000

   8   3p3/2 -3/2  -2  14      -2.38920870        -4286.530    -1.000
   8   3p3/2 -1/2  -2   4      -2.39027470        -1380.464    -0.371
   8   3p1/2 -1/2   1   5      -2.46819966        -7615.486     0.370
   8   3p3/2  1/2  -2   4      -2.39137082         1483.970     0.294
   8   3p1/2  1/2   1   4      -2.46709848         7511.186    -0.294
   8   3p3/2  3/2  -2   3      -2.39249978         4287.324     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.744
                                      (S)            -4.765
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000338


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756436
                  INT       -0.0317756436     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000181881
                  INT       -0.0000181881     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004732
                  INT        0.0000004732     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358737567
                  INT       -0.0358737567     RAT   1.0000000000
 IT   2  spin     DNS        0.0000123096
                  INT        0.0000123096     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000162415
                  INT       -0.0000162415     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139145703
                  INT       -0.0139145703     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005535460
                  INT       -0.0005535460     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000151641
                  INT        0.0000151641     RAT   1.0000000000
 IT   4  charge   DNS        0.0063999904
                  INT        0.0063999904     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010401954
                  INT       -0.0010401954     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000058944
                  INT        0.0000058944     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307381
                  INT       -0.0322307381     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000130074
                  INT       -0.0000130074     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000975
                  INT       -0.0000000975     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443895526
                  INT       -0.0443895526     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001169436
                  INT       -0.0001169436     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000075990
                  INT        0.0000075990     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304569959
                  INT       -0.0304569959     RAT   1.0000000000
 IT   7  spin     DNS        0.0002253252
                  INT        0.0002253252     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000151988
                  INT       -0.0000151988     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100191376
                  INT       -0.0100191376     RAT   1.0000000000
 IT   8  spin     DNS        0.0013308653
                  INT        0.0013308653     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000373678
                  INT       -0.0000373678     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000036102
 <SCF>:     TOTDOSEF    33.2288617185  TOTDOSEFX   33.2288617185

 <CHRDNS>:  TOTNOS       9.0000036102  DQ           0.0000036102
 <CHRDNS>:  TOTDOS      33.2288617185  TOTDOSX     33.2288617185


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000361 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69801289


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.43 s      0.00
  p    1.7312   1.5380    0.0007  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0033   0.0002  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0002  -0.00009  0.00000   -0.00
 sum   4.0081   2.9820    0.0047   0.0001  -0.00036 -0.00000    -0.43 v+c   -0.43
 E_band         1.28434984 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.34 s      0.11
  p    2.7862   0.6779   -0.0045   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.1022  -0.0012   0.00455 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  19.3232   3.9053   -0.1062  -0.0010   0.00454 -0.00008    -0.37 v+c   -0.26
 E_band         2.19887626 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.97 s      0.97
  p    2.6327   0.7423   -0.0033  -0.0001   0.00008 -0.00001    -0.00 ns    -0.01
  d   18.6753   3.5891   -0.0886  -0.0098   0.00249  0.00015     0.07 cor    0.97
  f    0.3911   0.0637    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  21.9086   4.9988   -0.0914  -0.0100   0.00249  0.00014    -0.91 v+c    0.06
 E_band         2.84808178 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.34 s      3.26
  p    2.5869   0.7805   -0.0024  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1424   4.6023    0.0600  -0.0316  -0.01037  0.00031     0.25 cor    3.25
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3158   6.0791    0.0582  -0.0323  -0.01037  0.00030    -2.09 v+c    1.16
 E_band         3.49027047 [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    0.2243   1.0450    0.0007   0.0001  -0.00000 -0.00000     0.34 s      0.01
  p    1.6941   1.5403    0.0014  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0023  -0.0003   0.00028  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00027  0.00000     0.35 v+c    0.36
 E_band         1.27502457 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0018  -0.0003  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7572   2.5937    0.0620  -0.0002  -0.00273  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  16.9136   3.9231    0.0640  -0.0006  -0.00274  0.00005    -0.01 v+c    0.02
 E_band         2.17647680 [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    0.2353   0.5977    0.0008   0.0001  -0.00000 -0.00000     0.47 s     -0.64
  p    2.3913   0.7663    0.0017  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0732   3.5867    0.0889   0.0063  -0.00234 -0.00012    -0.06 cor   -0.63
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0920   5.0153    0.0907   0.0062  -0.00235 -0.00012     0.42 v+c   -0.21
 E_band         2.82227899 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.89 s     -4.77
  p    2.3663   0.8006    0.0007   0.0005  -0.00005 -0.00000    -0.01 ns     0.02
  d   20.9580   4.6061   -0.0034   0.0461   0.01745 -0.00054    -0.40 cor   -4.74
  f    0.3767   0.0618   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  23.9402   6.0960   -0.0025   0.0471   0.01745 -0.00055     2.49 v+c   -2.26
 E_band         3.47088765 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2289   9.0000             0.0019           -0.00005
 E_band         4.89050299 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981994921571005     
 <SCF>:   QEL    21.905343448952820     
 <SCF>:   QEL    22.998847732395564     
 <SCF>:   QEL    24.079073120222972     
 <SCF>:   QEL    13.000621028197910     
 <SCF>:   QEL    21.923124558741609     
 <SCF>:   QEL    23.015335337121812     
 <SCF>:   QEL    24.095967581484587     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.3284D-05     B =  1.0465D-05
     rms-error for type  2:  V =  3.0497D-05     B =  1.0030D-05
     rms-error for type  3:  V =  1.0350D-05     B =  4.0373D-05
     rms-error for type  4:  V =  1.5360D-05     B =  1.7366D-04
     rms-error for type  5:  V =  2.8129D-05     B =  2.0844D-05
     rms-error for type  6:  V =  1.1211D-05     B =  3.6638D-05
     rms-error for type  7:  V =  1.2174D-05     B =  5.0201D-05
     rms-error for type  8:  V =  1.3082D-05     B =  2.1011D-04
     iter.  59     average:  V =  3.0497D-05     B =  2.1011D-04

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  59 ERR 0.305E-04 0.210E-03 EF  0.69801 -0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885136    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631276     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142443     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698231
          Ti     2  22   2  p  3/2     -31.275233     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.038934     2     2    core     -
          V      3  23   2  s  1/2     -42.994439     2     4    core     -
          V      3  23   2  p  1/2     -36.118775
          V      3  23   2  p  3/2     -35.598483     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083717
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208869     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053920     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742166
          Cr     4  24   2  p  3/2     -40.108571     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641178     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153220     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708912
          Ti     6  22   2  p  3/2     -31.285919     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386266     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701214
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048528     2     2    core     -
          V      7  23   2  s  1/2     -43.004297     2     4    core     -
          V      7  23   2  p  1/2     -36.128599
          V      7  23   2  p  3/2     -35.608309     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215207     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059903     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748175
          Cr     8  24   2  p  3/2     -40.114578     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498341     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467618
          Cr     8  24   3  p  3/2      -2.390855     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302342      -345272.577    -0.997
   1   1s1/2  1/2  -1   2    -109.39301871       345272.579     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483112       -23341.049    -1.000
   1   2s1/2  1/2  -1   2      -6.75482600        23341.047     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563804        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563604        -1181.791    -0.333
   1   2p1/2 -1/2   1   5      -3.99796563        -6006.591     0.333
   1   2p3/2  1/2  -2   2      -3.96563405         1181.424     0.333
   1   2p1/2  1/2   1   2      -3.99796763         6006.957    -0.333
   1   2p3/2  3/2  -2   2      -3.96563205         3544.823     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    -355.63127547     -1761354.999    -0.992
   2   1s1/2  1/2  -1   1    -355.63127577      1761354.996     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14245733      -154129.426    -0.999
   2   2s1/2  1/2  -1   2     -38.14242917       154129.581     0.999
                                                      0.155    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524443       -25846.279    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523708        -8615.807    -0.333
   2   2p1/2 -1/2   1   5     -31.69822716       -45067.429     0.332
   2   2p3/2  1/2  -2   3     -31.27522974         8615.055     0.333
   2   2p1/2  1/2   1   2     -31.69823435        45068.153    -0.332
   2   2p3/2  3/2  -2   2     -31.27522240        25846.306     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816834       -21231.850    -1.000
   2   3s1/2  1/2  -1   3      -3.37808873        21231.807     1.000
                                                     -0.043     0.000

   2   3p3/2 -3/2  -2  14      -1.64565010        -2968.838    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562431         -990.952    -0.332
   2   3p1/2 -1/2   1   5      -1.69374585        -5189.969     0.332
   2   3p3/2  1/2  -2   3      -1.64559854          988.275     0.335
   2   3p1/2  1/2   1   3      -1.69377170         5192.658    -0.335
   2   3p3/2  3/2  -2   3      -1.64557280         2968.825     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.110
                                      (S)             0.110
  *********************************************************


          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    -392.03893463     -2023733.384    -0.991
   3   1s1/2  1/2  -1   1    -392.03893372      2023733.414     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.99456228      -180157.271    -0.998
   3   2s1/2  1/2  -1   3     -42.99431500       180158.634     0.998
                                                      1.362    -0.000

   3   2p3/2 -3/2  -2   9     -35.59858030       -30275.950    -0.998
   3   2p3/2 -1/2  -2   3     -35.59851545       -10095.185    -0.332
   3   2p1/2 -1/2   1   5     -36.11874284       -53010.372     0.331
   3   2p3/2  1/2  -2   3     -35.59845062        10088.862     0.333
   3   2p1/2  1/2   1   3     -36.11880632        53016.461    -0.332
   3   2p3/2  3/2  -2   3     -35.59838581        30276.181     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94052127       -25395.632    -1.000
   3   3s1/2  1/2  -1   3      -3.93988016        25395.198     1.000
                                                     -0.434     0.000

   3   3p3/2 -3/2  -2  14      -2.02256366        -3601.089    -1.000
   3   3p3/2 -1/2  -2   4      -2.02235333        -1210.818    -0.324
   3   3p1/2 -1/2   1   5      -2.08361412        -6314.670     0.324
   3   3p3/2  1/2  -2   3      -2.02214444         1190.180     0.342
   3   3p1/2  1/2   1   3      -2.08382366         6335.408    -0.342
   3   3p3/2  3/2  -2   3      -2.02193696         3600.985     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.953
                                      (S)             0.959
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000172

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887190     -2312160.234    -0.990
   4   1s1/2  1/2  -1   2    -430.20886577      2312160.392     0.990
                                                      0.158    -0.000

   4   2s1/2 -1/2  -1   7     -48.05440321      -209106.792    -0.998
   4   2s1/2  1/2  -1   3     -48.05343704       209112.166     0.998
                                                      5.374    -0.000

   4   2p3/2 -3/2  -2   9     -40.10894955       -35186.169    -0.998
   4   2p3/2 -1/2  -2   3     -40.10869693       -11740.647    -0.332
   4   2p1/2 -1/2   1   5     -40.74204231       -61871.943     0.331
   4   2p3/2  1/2  -2   3     -40.10844451        11717.142     0.334
   4   2p1/2  1/2   1   3     -40.74228915        61894.527    -0.333
   4   2p3/2  3/2  -2   3     -40.10819228        35187.076     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.49421607       -29944.534    -1.000
   4   3s1/2  1/2  -1   3      -4.49194604        29942.215     1.000
                                                     -2.319     0.000

   4   3p3/2 -3/2  -2  14      -2.38699551        -4285.616    -1.000
   4   3p3/2 -1/2  -2   4      -2.38624562        -1464.600    -0.307
   4   3p1/2 -1/2   1   5      -2.46226613        -7527.507     0.307
   4   3p3/2  1/2  -2   4      -2.38551030         1395.220     0.358
   4   3p1/2  1/2   1   4      -2.46300479         7597.410    -0.358
   4   3p3/2  3/2  -2   3      -2.38478873         4285.092     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.199
                                      (S)             3.213
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000248

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277723      -345274.063    -0.997
   5   1s1/2  1/2  -1   2    -109.40277958       345274.066     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205923       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206126        23346.382     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293744        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293817        -1181.966    -0.333
   5   2p1/2 -1/2   1   5      -4.00528301        -6008.981     0.333
   5   2p3/2  1/2  -2   3      -3.97293890         1182.100     0.333
   5   2p1/2  1/2   1   3      -4.00528227         6008.847    -0.333
   5   2p3/2  3/2  -2   2      -3.97293963         3546.099     1.000
                                                     -0.000     0.000

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


          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    -355.64117892     -1761354.285    -0.992
   6   1s1/2  1/2  -1   2    -355.64117696      1761354.294     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322075      -154129.070    -0.999
   6   2s1/2  1/2  -1   2     -38.15321938       154129.069     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28591987       -25846.064    -0.998
   6   2p3/2 -1/2  -2   3     -31.28591923        -8615.388    -0.333
   6   2p1/2 -1/2   1   5     -31.70891134       -45067.349     0.332
   6   2p3/2  1/2  -2   6     -31.28591858         8615.322     0.333
   6   2p1/2  1/2   1   2     -31.70891199        45067.416    -0.332
   6   2p3/2  3/2  -2   2     -31.28591794        25846.064     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38627004       -21246.340    -1.000
   6   3s1/2  1/2  -1   3      -3.38626270        21246.364     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300370        -2972.164    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300062         -990.882    -0.333
   6   3p1/2 -1/2   1   5      -1.70121285        -5196.853     0.333
   6   3p3/2  1/2  -2   3      -1.65299754          990.564     0.333
   6   3p1/2  1/2   1   3      -1.70121588         5197.162    -0.333
   6   3p3/2  3/2  -2   3      -1.65299446         2972.173     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          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    -392.04852843     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04852742      2023733.491     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00421287      -180158.475    -0.998
   7   2s1/2  1/2  -1   3     -43.00438130       180157.539     0.998
                                                     -0.936     0.000

   7   2p3/2 -3/2  -2   9     -35.60824272       -30276.089    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828666       -10089.861    -0.333
   7   2p1/2 -1/2   1   5     -36.12862039       -53015.375     0.332
   7   2p3/2  1/2  -2   3     -35.60833060        10094.147     0.332
   7   2p1/2  1/2   1   3     -36.12857738        53011.251    -0.332
   7   2p3/2  3/2  -2   2     -35.60837456        30275.930     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808188       -25406.340    -1.000
   7   3s1/2  1/2  -1   3      -3.94851640        25406.653     1.000
                                                      0.313    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961102        -3603.689    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975160        -1194.338    -0.339
   7   3p1/2 -1/2   1   5      -2.09141662        -6336.711     0.339
   7   3p3/2  1/2  -2   3      -2.02989282         1208.287     0.327
   7   3p1/2  1/2   1   3      -2.09127492         6322.687    -0.327
   7   3p3/2  3/2  -2   3      -2.03003470         3603.766     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.635
                                      (S)            -0.638
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000099

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21520293     -2312161.532    -0.990
   8   1s1/2  1/2  -1   2    -430.21521015      2312161.300     0.990
                                                     -0.232     0.000

   8   2s1/2 -1/2  -1   7     -48.05919087      -209113.956    -0.998
   8   2s1/2  1/2  -1   3     -48.06061423       209106.029     0.998
                                                     -7.927     0.000

   8   2p3/2 -3/2  -2   9     -40.11402025       -35187.417    -0.998
   8   2p3/2 -1/2  -2   3     -40.11439149       -11711.656    -0.334
   8   2p1/2 -1/2   1   5     -40.74835712       -61900.056     0.333
   8   2p3/2  1/2  -2   3     -40.11476315        11746.265     0.331
   8   2p1/2  1/2   1   3     -40.74799368        61866.806    -0.330
   8   2p3/2  3/2  -2   3     -40.11513524        35186.078     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.49667232       -29947.579    -1.000
   8   3s1/2  1/2  -1   3      -4.50001054        29951.039     1.000
                                                      3.459    -0.000

   8   3p3/2 -3/2  -2  14      -2.38923295        -4286.535    -1.000
   8   3p3/2 -1/2  -2   4      -2.39028404        -1381.117    -0.370
   8   3p1/2 -1/2   1   5      -2.46819139        -7614.824     0.370
   8   3p3/2  1/2  -2   4      -2.39136440         1483.131     0.295
   8   3p1/2  1/2   1   4      -2.46710604         7512.029    -0.295
   8   3p3/2  3/2  -2   3      -2.39247664         4287.318     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.678
                                      (S)            -4.699
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000333


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756812
                  INT       -0.0317756812     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000179898
                  INT       -0.0000179898     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004702
                  INT        0.0000004702     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358733942
                  INT       -0.0358733942     RAT   1.0000000000
 IT   2  spin     DNS        0.0000123839
                  INT        0.0000123839     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000160441
                  INT       -0.0000160441     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139144104
                  INT       -0.0139144104     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005454450
                  INT       -0.0005454450     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000149076
                  INT        0.0000149076     RAT   1.0000000000
 IT   4  charge   DNS        0.0064001066
                  INT        0.0064001066     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010256953
                  INT       -0.0010256953     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000058053
                  INT        0.0000058053     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307461
                  INT       -0.0322307461     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000128418
                  INT       -0.0000128418     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000947
                  INT       -0.0000000947     RAT   1.0000000001
 IT   6  charge   DNS       -0.0443894381
                  INT       -0.0443894381     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001154983
                  INT       -0.0001154983     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000074827
                  INT        0.0000074827     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304570116
                  INT       -0.0304570116     RAT   1.0000000000
 IT   7  spin     DNS        0.0002231208
                  INT        0.0002231208     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000150778
                  INT       -0.0000150778     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100192478
                  INT       -0.0100192478     RAT   1.0000000000
 IT   8  spin     DNS        0.0013113080
                  INT        0.0013113080     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000368538
                  INT       -0.0000368538     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000137200
 <SCF>:     TOTDOSEF    33.2288084444  TOTDOSEFX   33.2288084444

 <CHRDNS>:  TOTNOS       9.0000137200  DQ           0.0000137200
 <CHRDNS>:  TOTDOS      33.2288084444  TOTDOSX     33.2288084444


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001372 els.
 E_F CORRECTION     -0.00000041
 NEW FERMI ENERGY    0.69801248


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.42 s      0.00
  p    1.7312   1.5380    0.0006  -0.0002   0.00011 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0032   0.0002  -0.00038 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0002  -0.00009  0.00000   -0.00
 sum   4.0081   2.9820    0.0046   0.0001  -0.00036 -0.00000    -0.43 v+c   -0.43
 E_band         1.28434887 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.34 s      0.11
  p    2.7862   0.6779   -0.0045   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.1008  -0.0011   0.00448 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  19.3232   3.9053   -0.1049  -0.0010   0.00447 -0.00008    -0.37 v+c   -0.26
 E_band         2.19887519 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.96 s      0.96
  p    2.6327   0.7423   -0.0033  -0.0001   0.00008 -0.00001    -0.00 ns    -0.01
  d   18.6752   3.5891   -0.0875  -0.0097   0.00246  0.00015     0.07 cor    0.95
  f    0.3911   0.0637    0.0008   0.0001  -0.00008  0.00000   -0.00
 sum  21.9085   4.9988   -0.0903  -0.0098   0.00246  0.00014    -0.89 v+c    0.06
 E_band         2.84808047 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.30 s      3.21
  p    2.5869   0.7805   -0.0024  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1424   4.6023    0.0589  -0.0311  -0.01021  0.00030     0.24 cor    3.20
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3158   6.0791    0.0571  -0.0319  -0.01021  0.00030    -2.06 v+c    1.14
 E_band         3.49026905 [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    0.2243   1.0450    0.0006   0.0001  -0.00000 -0.00000     0.34 s      0.01
  p    1.6941   1.5403    0.0013  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0023  -0.0003   0.00027  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00026  0.00000     0.34 v+c    0.35
 E_band         1.27502324 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0018  -0.0002  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0611  -0.0002  -0.00270  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  16.9136   3.9231    0.0630  -0.0006  -0.00271  0.00005    -0.01 v+c    0.02
 E_band         2.17647570 [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    0.2353   0.5977    0.0008   0.0001  -0.00000 -0.00000     0.47 s     -0.64
  p    2.3913   0.7663    0.0016  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0731   3.5867    0.0876   0.0063  -0.00229 -0.00012    -0.06 cor   -0.64
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0919   5.0153    0.0893   0.0061  -0.00231 -0.00012     0.42 v+c   -0.22
 E_band         2.82227712 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.85 s     -4.70
  p    2.3663   0.8006    0.0007   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9581   4.6061   -0.0034   0.0455   0.01720 -0.00054    -0.39 cor   -4.68
  f    0.3767   0.0618   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  23.9403   6.0960   -0.0025   0.0464   0.01720 -0.00054     2.45 v+c   -2.23
 E_band         3.47088619 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2288   9.0000             0.0019           -0.00005
 E_band         4.89050037 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981995639185209     
 <SCF>:   QEL    21.905343479657255     
 <SCF>:   QEL    22.998848188663153     
 <SCF>:   QEL    24.079072861646495     
 <SCF>:   QEL    13.000620378780418     
 <SCF>:   QEL    21.923124881262961     
 <SCF>:   QEL    23.015335185865947     
 <SCF>:   QEL    24.095966642403095     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  1.4674D-05     B =  9.4159D-06
     rms-error for type  2:  V =  2.4302D-05     B =  1.0019D-05
     rms-error for type  3:  V =  4.6180D-06     B =  3.8425D-05
     rms-error for type  4:  V =  2.3988D-05     B =  1.6302D-04
     rms-error for type  5:  V =  1.5064D-05     B =  1.9726D-05
     rms-error for type  6:  V =  1.4090D-05     B =  3.7739D-05
     rms-error for type  7:  V =  7.2942D-06     B =  5.6123D-05
     rms-error for type  8:  V =  5.8655D-06     B =  2.1348D-04
     iter.  60     average:  V =  2.4302D-05     B =  2.1348D-04

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  60 ERR 0.243E-04 0.213E-03 EF  0.69801 -0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885139    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393017     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631272     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142442     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698229
          Ti     2  22   2  p  3/2     -31.275232     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038926     2     2    core     -
          V      3  23   2  s  1/2     -42.994434     2     4    core     -
          V      3  23   2  p  1/2     -36.118769
          V      3  23   2  p  3/2     -35.598478     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208851     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053910     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742154
          Cr     4  24   2  p  3/2     -40.108559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402772     2     2    core     -
          Al     5  13   2  s  1/2      -6.762059     2     4    core     -
          Al     5  13   2  p  1/2      -4.005282
          Al     5  13   2  p  3/2      -3.972938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641171     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153217     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708908
          Ti     6  22   2  p  3/2     -31.285916     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048517     2     2    core     -
          V      7  23   2  s  1/2     -43.004291     2     4    core     -
          V      7  23   2  p  1/2     -36.128592
          V      7  23   2  p  3/2     -35.608302     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215188     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059893     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748164
          Cr     8  24   2  p  3/2     -40.114567     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498342     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467619
          Cr     8  24   3  p  3/2      -2.390855     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301955      -345272.569    -0.997
   1   1s1/2  1/2  -1   2    -109.39301500       345272.570     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483222       -23341.049    -1.000
   1   2s1/2  1/2  -1   2      -6.75482727        23341.048     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563907        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563715        -1181.784    -0.333
   1   2p1/2 -1/2   1   5      -3.99796680        -6006.597     0.333
   1   2p3/2  1/2  -2   2      -3.96563522         1181.431     0.333
   1   2p1/2  1/2   1   2      -3.99796873         6006.950    -0.333
   1   2p3/2  3/2  -2   2      -3.96563330         3544.822     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    -355.63127154     -1761354.995    -0.992
   2   1s1/2  1/2  -1   1    -355.63127183      1761354.993     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14245550      -154129.421    -0.999
   2   2s1/2  1/2  -1   2     -38.14242795       154129.573     0.999
                                                      0.152    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524239       -25846.279    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523520        -8615.798    -0.333
   2   2p1/2 -1/2   1   5     -31.69822542       -45067.435     0.332
   2   2p3/2  1/2  -2   3     -31.27522802         8615.063     0.333
   2   2p1/2  1/2   1   2     -31.69823245        45068.143    -0.332
   2   2p3/2  3/2  -2   2     -31.27522084        25846.305     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816808       -21231.850    -1.000
   2   3s1/2  1/2  -1   3      -3.37809017        21231.809     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.64564982        -2968.838    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562456         -990.924    -0.332
   2   3p1/2 -1/2   1   5      -1.69374666        -5189.998     0.332
   2   3p3/2  1/2  -2   3      -1.64559934          988.303     0.335
   2   3p1/2  1/2   1   3      -1.69377196         5192.630    -0.334
   2   3p3/2  3/2  -2   3      -1.64557414         2968.825     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          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    -392.03892638     -2023733.380    -0.991
   3   1s1/2  1/2  -1   1    -392.03892548      2023733.409     0.991
                                                      0.029    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455286      -180157.286    -0.998
   3   2s1/2  1/2  -1   3     -42.99431457       180158.599     0.998
                                                      1.313    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857142       -30275.953    -0.998
   3   2p3/2 -1/2  -2   3     -35.59850893       -10095.069    -0.332
   3   2p1/2 -1/2   1   5     -36.11873861       -53010.480     0.331
   3   2p3/2  1/2  -2   3     -35.59844645        10088.977     0.333
   3   2p1/2  1/2   1   3     -36.11879978        53016.347    -0.332
   3   2p3/2  3/2  -2   3     -35.59838399        30276.175     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94050966       -25395.619    -1.000
   3   3s1/2  1/2  -1   3      -3.93989190        25395.201     1.000
                                                     -0.418     0.000

   3   3p3/2 -3/2  -2  14      -2.02255238        -3601.086    -1.000
   3   3p3/2 -1/2  -2   4      -2.02234976        -1210.430    -0.324
   3   3p1/2 -1/2   1   5      -2.08361796        -6315.057     0.324
   3   3p3/2  1/2  -2   3      -2.02214848         1190.545     0.342
   3   3p1/2  1/2   1   3      -2.08381986         6335.040    -0.342
   3   3p3/2  3/2  -2   3      -2.02194851         3600.986     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.919
                                      (S)             0.924
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000166

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20885391     -2312160.229    -0.990
   4   1s1/2  1/2  -1   2    -430.20884796      2312160.382     0.990
                                                      0.153    -0.000

   4   2s1/2 -1/2  -1   7     -48.05437747      -209106.853    -0.998
   4   2s1/2  1/2  -1   3     -48.05344182       209112.057     0.998
                                                      5.205    -0.000

   4   2p3/2 -3/2  -2   9     -40.10892603       -35186.178    -0.998
   4   2p3/2 -1/2  -2   3     -40.10868140       -11740.273    -0.332
   4   2p1/2 -1/2   1   5     -40.74203455       -61872.293     0.331
   4   2p3/2  1/2  -2   3     -40.10843696        11717.511     0.334
   4   2p1/2  1/2   1   3     -40.74227360        61894.164    -0.333
   4   2p3/2  3/2  -2   3     -40.10819269        35187.057     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49418006       -29944.490    -1.000
   4   3s1/2  1/2  -1   3      -4.49198213        29942.240     1.000
                                                     -2.250     0.000

   4   3p3/2 -3/2  -2  14      -2.38696050        -4285.606    -1.000
   4   3p3/2 -1/2  -2   4      -2.38623493        -1463.404    -0.308
   4   3p1/2 -1/2   1   5      -2.46227706        -7528.707     0.308
   4   3p3/2  1/2  -2   4      -2.38552300         1396.233     0.358
   4   3p1/2  1/2   1   4      -2.46299224         7596.386    -0.357
   4   3p3/2  3/2  -2   3      -2.38482397         4285.098     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.094
                                      (S)             3.108
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000240

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277096      -345274.054    -0.997
   5   1s1/2  1/2  -1   2    -109.40277326       345274.057     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205833       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206032        23346.382     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293648        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293720        -1181.967    -0.333
   5   2p1/2 -1/2   1   5      -4.00528202        -6008.980     0.333
   5   2p3/2  1/2  -2   3      -3.97293792         1182.099     0.333
   5   2p1/2  1/2   1   3      -4.00528130         6008.847    -0.333
   5   2p3/2  3/2  -2   2      -3.97293864         3546.098     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64117200     -1761354.279    -0.992
   6   1s1/2  1/2  -1   2    -355.64117010      1761354.288     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15321799      -154129.060    -0.999
   6   2s1/2  1/2  -1   2     -38.15321634       154129.060     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28591662       -25846.062    -0.998
   6   2p3/2 -1/2  -2   3     -31.28591591        -8615.391    -0.333
   6   2p1/2 -1/2   1   5     -31.70890793       -45067.342     0.332
   6   2p3/2  1/2  -2   6     -31.28591520         8615.318     0.333
   6   2p1/2  1/2   1   2     -31.70890864        45067.416    -0.332
   6   2p3/2  3/2  -2   2     -31.28591449        25846.062     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38627067       -21246.340    -1.000
   6   3s1/2  1/2  -1   3      -3.38626257        21246.364     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300428        -2972.164    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300096         -990.895    -0.333
   6   3p1/2 -1/2   1   5      -1.70121295        -5196.840     0.333
   6   3p3/2  1/2  -2   3      -1.65299764          990.551     0.333
   6   3p1/2  1/2   1   3      -1.70121622         5197.175    -0.333
   6   3p3/2  3/2  -2   3      -1.65299433         2972.173     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          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    -392.04851801     -2023733.500    -0.991
   7   1s1/2  1/2  -1   1    -392.04851699      2023733.484     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00420664      -180158.465    -0.998
   7   2s1/2  1/2  -1   3     -43.00437577       180157.525     0.998
                                                     -0.940     0.000

   7   2p3/2 -3/2  -2   9     -35.60823601       -30276.087    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828013       -10089.851    -0.333
   7   2p1/2 -1/2   1   5     -36.12861400       -53015.379     0.332
   7   2p3/2  1/2  -2   3     -35.60832426        10094.155     0.332
   7   2p1/2  1/2   1   3     -36.12857081        53011.238    -0.332
   7   2p3/2  3/2  -2   2     -35.60836839        30275.927     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808080       -25406.334    -1.000
   7   3s1/2  1/2  -1   3      -3.94851722        25406.648     1.000
                                                      0.315    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961003        -3603.688    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975123        -1194.307    -0.339
   7   3p1/2 -1/2   1   5      -2.09141687        -6336.740     0.339
   7   3p3/2  1/2  -2   3      -2.02989308         1208.319     0.327
   7   3p1/2  1/2   1   3      -2.09127455         6322.653    -0.327
   7   3p3/2  3/2  -2   3      -2.03003559         3603.765     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.638
                                      (S)            -0.641
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000100

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21518475     -2312161.520    -0.990
   8   1s1/2  1/2  -1   2    -430.21519174      2312161.295     0.990
                                                     -0.225     0.000

   8   2s1/2 -1/2  -1   7     -48.05920272      -209113.808    -0.998
   8   2s1/2  1/2  -1   3     -48.06058230       209106.126     0.998
                                                     -7.682     0.000

   8   2p3/2 -3/2  -2   9     -40.11402619       -35187.391    -0.998
   8   2p3/2 -1/2  -2   3     -40.11438602       -11712.184    -0.334
   8   2p1/2 -1/2   1   5     -40.74834020       -61899.539     0.333
   8   2p3/2  1/2  -2   3     -40.11474626        11745.729     0.331
   8   2p1/2  1/2   1   3     -40.74798794        61867.311    -0.330
   8   2p3/2  3/2  -2   3     -40.11510690        35186.094     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.49672390       -29947.627    -1.000
   8   3s1/2  1/2  -1   3      -4.49995981        29950.976     1.000
                                                      3.349    -0.000

   8   3p3/2 -3/2  -2  14      -2.38928302        -4286.547    -1.000
   8   3p3/2 -1/2  -2   4      -2.39030282        -1382.490    -0.369
   8   3p1/2 -1/2   1   5      -2.46817336        -7613.436     0.369
   8   3p3/2  1/2  -2   4      -2.39135017         1481.377     0.296
   8   3p1/2  1/2   1   4      -2.46712119         7513.792    -0.296
   8   3p3/2  3/2  -2   3      -2.39242743         4287.304     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.538
                                      (S)            -4.558
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000323


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756839
                  INT       -0.0317756839     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000175836
                  INT       -0.0000175836     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004647
                  INT        0.0000004647     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358732607
                  INT       -0.0358732607     RAT   1.0000000000
 IT   2  spin     DNS        0.0000125211
                  INT        0.0000125211     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000156376
                  INT       -0.0000156376     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139144466
                  INT       -0.0139144466     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005282342
                  INT       -0.0005282342     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000143470
                  INT        0.0000143470     RAT   1.0000000000
 IT   4  charge   DNS        0.0064004460
                  INT        0.0064004460     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009951993
                  INT       -0.0009951993     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056068
                  INT        0.0000056068     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322307215
                  INT       -0.0322307215     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000124997
                  INT       -0.0000124997     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000883
                  INT       -0.0000000883     RAT   1.0000000003
 IT   6  charge   DNS       -0.0443894232
                  INT       -0.0443894232     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001125712
                  INT       -0.0001125712     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000072374
                  INT        0.0000072374     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304570821
                  INT       -0.0304570821     RAT   1.0000000000
 IT   7  spin     DNS        0.0002186952
                  INT        0.0002186952     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000148486
                  INT       -0.0000148486     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100192772
                  INT       -0.0100192772     RAT   1.0000000000
 IT   8  spin     DNS        0.0012700258
                  INT        0.0012700258     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000357850
                  INT       -0.0000357850     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000087658
 <SCF>:     TOTDOSEF    33.2288893586  TOTDOSEFX   33.2288893586

 <CHRDNS>:  TOTNOS       9.0000087658  DQ           0.0000087658
 <CHRDNS>:  TOTDOS      33.2288893586  TOTDOSX     33.2288893586


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000877 els.
 E_F CORRECTION     -0.00000026
 NEW FERMI ENERGY    0.69801222


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.41 s      0.00
  p    1.7312   1.5380    0.0006  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0031   0.0002  -0.00037 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0001  -0.00009  0.00000   -0.00
 sum   4.0081   2.9820    0.0044   0.0001  -0.00035 -0.00000    -0.42 v+c   -0.42
 E_band         1.28434848 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.33 s      0.11
  p    2.7862   0.6779   -0.0044   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.0980  -0.0011   0.00434 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  19.3232   3.9053   -0.1020  -0.0010   0.00433 -0.00008    -0.36 v+c   -0.25
 E_band         2.19887435 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.93 s      0.92
  p    2.6327   0.7423   -0.0033  -0.0001   0.00008 -0.00001    -0.00 ns    -0.00
  d   18.6752   3.5891   -0.0853  -0.0093   0.00240  0.00014     0.07 cor    0.92
  f    0.3911   0.0637    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  21.9085   4.9988   -0.0881  -0.0095   0.00241  0.00014    -0.87 v+c    0.05
 E_band         2.84807927 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.23 s      3.11
  p    2.5869   0.7805   -0.0024  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1425   4.6023    0.0567  -0.0301  -0.00988  0.00029     0.24 cor    3.09
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3159   6.0791    0.0548  -0.0309  -0.00988  0.00029    -1.99 v+c    1.10
 E_band         3.49026950 [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    0.2243   1.0450    0.0006   0.0001  -0.00000 -0.00000     0.33 s      0.01
  p    1.6941   1.5403    0.0013  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0022  -0.0003   0.00026  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00025  0.00000     0.33 v+c    0.34
 E_band         1.27502188 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    2.5115   0.7053    0.0017  -0.0002  -0.00006  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0590  -0.0002  -0.00262  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  16.9136   3.9231    0.0609  -0.0006  -0.00262  0.00005    -0.02 v+c    0.01
 E_band         2.17647403 [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    0.2353   0.5977    0.0007   0.0001  -0.00000 -0.00000     0.47 s     -0.64
  p    2.3913   0.7663    0.0015  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0731   3.5867    0.0849   0.0062  -0.00220 -0.00012    -0.06 cor   -0.64
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0919   5.0153    0.0865   0.0061  -0.00221 -0.00012     0.42 v+c   -0.22
 E_band         2.82227553 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.77 s     -4.56
  p    2.3663   0.8006    0.0006   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9583   4.6061   -0.0033   0.0441   0.01667 -0.00052    -0.38 cor   -4.54
  f    0.3767   0.0618   -0.0005  -0.0001   0.00005 -0.00000    0.00
 sum  23.9405   6.0960   -0.0026   0.0450   0.01667 -0.00052     2.38 v+c   -2.16
 E_band         3.47088739 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2289   9.0000             0.0019           -0.00005
 E_band         4.89049903 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981996965340800     
 <SCF>:   QEL    21.905342563862821     
 <SCF>:   QEL    22.998847957444188     
 <SCF>:   QEL    24.079074352921189     
 <SCF>:   QEL    13.000617950601116     
 <SCF>:   QEL    21.923123273015385     
 <SCF>:   QEL    23.015335041453074     
 <SCF>:   QEL    24.095968208992282     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00213
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00213
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00213

     total energy       -3090.29885141

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  3.0810D-05     B =  8.5097D-06
     rms-error for type  2:  V =  5.3018D-06     B =  1.1651D-05
     rms-error for type  3:  V =  9.6708D-06     B =  3.2504D-05
     rms-error for type  4:  V =  1.7861D-05     B =  1.4431D-04
     rms-error for type  5:  V =  2.4124D-05     B =  1.7886D-05
     rms-error for type  6:  V =  3.0297D-06     B =  4.0495D-05
     rms-error for type  7:  V =  3.6441D-06     B =  7.0778D-05
     rms-error for type  8:  V =  1.5715D-05     B =  2.1774D-04
     iter.  61     average:  V =  3.0810D-05     B =  2.1774D-04

     execution time for last iteration        11.187 sec


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


 *******************************************************************************
  61 ERR 0.308E-04 0.218E-03 EF  0.69801 -0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885141    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393018     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631275     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142443     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698231
          Ti     2  22   2  p  3/2     -31.275233     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038929     2     2    core     -
          V      3  23   2  s  1/2     -42.994435     2     4    core     -
          V      3  23   2  p  1/2     -36.118771
          V      3  23   2  p  3/2     -35.598479     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208857     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053912     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742157
          Cr     4  24   2  p  3/2     -40.108562     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462621
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402773     2     2    core     -
          Al     5  13   2  s  1/2      -6.762059     2     4    core     -
          Al     5  13   2  p  1/2      -4.005282
          Al     5  13   2  p  3/2      -3.972938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641174     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153218     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708910
          Ti     6  22   2  p  3/2     -31.285917     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.652999     6    18    core     -

          V      7  23   1  s  1/2    -392.048521     2     2    core     -
          V      7  23   2  s  1/2     -43.004292     2     4    core     -
          V      7  23   2  p  1/2     -36.128594
          V      7  23   2  p  3/2     -35.608304     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215195     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059895     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748167
          Cr     8  24   2  p  3/2     -40.114570     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498342     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467619
          Cr     8  24   3  p  3/2      -2.390855     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302006      -345272.570    -0.997
   1   1s1/2  1/2  -1   2    -109.39301552       345272.572     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483187       -23341.049    -1.000
   1   2s1/2  1/2  -1   2      -6.75482693        23341.048     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563875        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563682        -1181.784    -0.333
   1   2p1/2 -1/2   1   5      -3.99796648        -6006.597     0.333
   1   2p3/2  1/2  -2   2      -3.96563490         1181.431     0.333
   1   2p1/2  1/2   1   2      -3.99796841         6006.950    -0.333
   1   2p3/2  3/2  -2   2      -3.96563298         3544.822     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    -355.63127523     -1761354.998    -0.992
   2   1s1/2  1/2  -1   1    -355.63127552      1761354.995     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14245706      -154129.426    -0.999
   2   2s1/2  1/2  -1   2     -38.14242959       154129.577     0.999
                                                      0.152    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524419       -25846.280    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523703        -8615.797    -0.333
   2   2p1/2 -1/2   1   5     -31.69822728       -45067.438     0.332
   2   2p3/2  1/2  -2   3     -31.27522987         8615.064     0.333
   2   2p1/2  1/2   1   2     -31.69823429        45068.144    -0.332
   2   2p3/2  3/2  -2   2     -31.27522271        25846.305     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816799       -21231.852    -1.000
   2   3s1/2  1/2  -1   3      -3.37809030        21231.811     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.64564970        -2968.838    -1.000
   2   3p3/2 -1/2  -2   4      -1.64562452         -990.920    -0.332
   2   3p1/2 -1/2   1   5      -1.69374669        -5190.002     0.332
   2   3p3/2  1/2  -2   3      -1.64559937          988.307     0.335
   2   3p1/2  1/2   1   3      -1.69377192         5192.627    -0.334
   2   3p3/2  3/2  -2   3      -1.64557424         2968.826     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          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    -392.03892958     -2023733.382    -0.991
   3   1s1/2  1/2  -1   1    -392.03892869      2023733.411     0.991
                                                      0.029    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455392      -180157.292    -0.998
   3   2s1/2  1/2  -1   3     -42.99431618       180158.601     0.998
                                                      1.310    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857275       -30275.954    -0.998
   3   2p3/2 -1/2  -2   3     -35.59851041       -10095.062    -0.332
   3   2p1/2 -1/2   1   5     -36.11874025       -53010.488     0.331
   3   2p3/2  1/2  -2   3     -35.59844808        10088.984     0.333
   3   2p1/2  1/2   1   3     -36.11880128        53016.342    -0.332
   3   2p3/2  3/2  -2   3     -35.59838576        30276.175     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94050887       -25395.619    -1.000
   3   3s1/2  1/2  -1   3      -3.93989253        25395.202     1.000
                                                     -0.417     0.000

   3   3p3/2 -3/2  -2  14      -2.02255160        -3601.086    -1.000
   3   3p3/2 -1/2  -2   4      -2.02234946        -1210.407    -0.324
   3   3p1/2 -1/2   1   5      -2.08361811        -6315.081     0.324
   3   3p3/2  1/2  -2   3      -2.02214864         1190.567     0.342
   3   3p1/2  1/2   1   3      -2.08381955         6335.018    -0.342
   3   3p3/2  3/2  -2   3      -2.02194913         3600.987     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.917
                                      (S)             0.921
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000165

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20886011     -2312160.234    -0.990
   4   1s1/2  1/2  -1   2    -430.20885418      2312160.387     0.990
                                                      0.153    -0.000

   4   2s1/2 -1/2  -1   7     -48.05437896      -209106.868    -0.998
   4   2s1/2  1/2  -1   3     -48.05344568       209112.059     0.998
                                                      5.191    -0.000

   4   2p3/2 -3/2  -2   9     -40.10892821       -35186.181    -0.998
   4   2p3/2 -1/2  -2   3     -40.10868420       -11740.245    -0.332
   4   2p1/2 -1/2   1   5     -40.74203800       -61872.324     0.331
   4   2p3/2  1/2  -2   3     -40.10844037        11717.540     0.334
   4   2p1/2  1/2   1   3     -40.74227644        61894.139    -0.333
   4   2p3/2  3/2  -2   3     -40.10819673        35187.058     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49417723       -29944.489    -1.000
   4   3s1/2  1/2  -1   3      -4.49198486        29942.245     1.000
                                                     -2.244     0.000

   4   3p3/2 -3/2  -2  14      -2.38695776        -4285.606    -1.000
   4   3p3/2 -1/2  -2   4      -2.38623405        -1463.312    -0.308
   4   3p1/2 -1/2   1   5      -2.46227786        -7528.800     0.308
   4   3p3/2  1/2  -2   4      -2.38552392         1396.311     0.358
   4   3p1/2  1/2   1   4      -2.46299123         7596.308    -0.357
   4   3p3/2  3/2  -2   3      -2.38482662         4285.099     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      3.086
                                      (S)             3.100
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000239

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277168      -345274.055    -0.997
   5   1s1/2  1/2  -1   2    -109.40277397       345274.058     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205835       -23346.378    -1.000
   5   2s1/2  1/2  -1   2      -6.76206033        23346.382     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293651        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293723        -1181.967    -0.333
   5   2p1/2 -1/2   1   5      -4.00528205        -6008.979     0.333
   5   2p3/2  1/2  -2   3      -3.97293795         1182.099     0.333
   5   2p1/2  1/2   1   3      -4.00528133         6008.847    -0.333
   5   2p3/2  3/2  -2   2      -3.97293866         3546.098     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64117527     -1761354.282    -0.992
   6   1s1/2  1/2  -1   2    -355.64117337      1761354.291     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15321925      -154129.064    -0.999
   6   2s1/2  1/2  -1   2     -38.15321762       154129.064     0.999
                                                     -0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28591811       -25846.063    -0.998
   6   2p3/2 -1/2  -2   3     -31.28591741        -8615.391    -0.333
   6   2p1/2 -1/2   1   5     -31.70890944       -45067.344     0.332
   6   2p3/2  1/2  -2   6     -31.28591670         8615.318     0.333
   6   2p1/2  1/2   1   2     -31.70891015        45067.417    -0.332
   6   2p3/2  3/2  -2   2     -31.28591600        25846.063     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38627062       -21246.341    -1.000
   6   3s1/2  1/2  -1   3      -3.38626259        21246.365     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300421        -2972.165    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300092         -990.893    -0.333
   6   3p1/2 -1/2   1   5      -1.70121294        -5196.842     0.333
   6   3p3/2  1/2  -2   3      -1.65299763          990.553     0.333
   6   3p1/2  1/2   1   3      -1.70121618         5197.174    -0.333
   6   3p3/2  3/2  -2   3      -1.65299434         2972.173     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.033
  *********************************************************


          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    -392.04852116     -2023733.503    -0.991
   7   1s1/2  1/2  -1   1    -392.04852015      2023733.487     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.00420810      -180158.468    -0.998
   7   2s1/2  1/2  -1   3     -43.00437683       180157.530     0.998
                                                     -0.938     0.000

   7   2p3/2 -3/2  -2   9     -35.60823764       -30276.087    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828166       -10089.857    -0.333
   7   2p1/2 -1/2   1   5     -36.12861544       -53015.376     0.332
   7   2p3/2  1/2  -2   3     -35.60832568        10094.150     0.332
   7   2p1/2  1/2   1   3     -36.12857235        53011.244    -0.332
   7   2p3/2  3/2  -2   2     -35.60836971        30275.928     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808126       -25406.335    -1.000
   7   3s1/2  1/2  -1   3      -3.94851664        25406.649     1.000
                                                      0.314    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961048        -3603.688    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975135        -1194.323    -0.339
   7   3p1/2 -1/2   1   5      -2.09141665        -6336.724     0.339
   7   3p3/2  1/2  -2   3      -2.02989286         1208.302     0.327
   7   3p1/2  1/2   1   3      -2.09127466         6322.670    -0.327
   7   3p3/2  3/2  -2   3      -2.03003503         3603.765     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.636
                                      (S)            -0.640
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000099

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21519119     -2312161.524    -0.990
   8   1s1/2  1/2  -1   2    -430.21519816      2312161.300     0.990
                                                     -0.224     0.000

   8   2s1/2 -1/2  -1   7     -48.05920726      -209113.807    -0.998
   8   2s1/2  1/2  -1   3     -48.06058327       209106.144     0.998
                                                     -7.663     0.000

   8   2p3/2 -3/2  -2   9     -40.11403079       -35187.391    -0.998
   8   2p3/2 -1/2  -2   3     -40.11438970       -11712.228    -0.334
   8   2p1/2 -1/2   1   5     -40.74834299       -61899.500     0.333
   8   2p3/2  1/2  -2   3     -40.11474900        11745.685     0.331
   8   2p1/2  1/2   1   3     -40.74799164        61867.356    -0.330
   8   2p3/2  3/2  -2   3     -40.11510870        35186.097     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.49672807       -29947.634    -1.000
   8   3s1/2  1/2  -1   3      -4.49995559        29950.974     1.000
                                                      3.340    -0.000

   8   3p3/2 -3/2  -2  14      -2.38928708        -4286.548    -1.000
   8   3p3/2 -1/2  -2   4      -2.39030430        -1382.604    -0.369
   8   3p1/2 -1/2   1   5      -2.46817184        -7613.322     0.369
   8   3p3/2  1/2  -2   4      -2.39134894         1481.233     0.296
   8   3p1/2  1/2   1   4      -2.46712239         7513.938    -0.296
   8   3p3/2  3/2  -2   3      -2.39242333         4287.303     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.526
                                      (S)            -4.546
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000323


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756455
                  INT       -0.0317756455     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000175373
                  INT       -0.0000175373     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004636
                  INT        0.0000004636     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358734928
                  INT       -0.0358734928     RAT   1.0000000000
 IT   2  spin     DNS        0.0000125205
                  INT        0.0000125205     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000155979
                  INT       -0.0000155979     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139145832
                  INT       -0.0139145832     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005269003
                  INT       -0.0005269003     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000143126
                  INT        0.0000143126     RAT   1.0000000000
 IT   4  charge   DNS        0.0064005289
                  INT        0.0064005289     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009926645
                  INT       -0.0009926645     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000055930
                  INT        0.0000055930     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306998
                  INT       -0.0322306998     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000124654
                  INT       -0.0000124654     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000881
                  INT       -0.0000000881     RAT   1.0000000000
 IT   6  charge   DNS       -0.0443894972
                  INT       -0.0443894972     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001122753
                  INT       -0.0001122753     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000072199
                  INT        0.0000072199     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304571026
                  INT       -0.0304571026     RAT   1.0000000000
 IT   7  spin     DNS        0.0002181660
                  INT        0.0002181660     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000148106
                  INT       -0.0000148106     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100192095
                  INT       -0.0100192095     RAT   1.0000000000
 IT   8  spin     DNS        0.0012667662
                  INT        0.0012667662     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000356930
                  INT       -0.0000356930     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999973570
 <SCF>:     TOTDOSEF    33.2289929139  TOTDOSEFX   33.2289929139

 <CHRDNS>:  TOTNOS       8.9999973570  DQ          -0.0000026430
 <CHRDNS>:  TOTDOS      33.2289929139  TOTDOSX     33.2289929139


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000264 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69801230


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.41 s      0.00
  p    1.7312   1.5380    0.0006  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0031   0.0002  -0.00036 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0008   0.0001  -0.00009  0.00000   -0.00
 sum   4.0081   2.9820    0.0044   0.0001  -0.00035 -0.00000    -0.41 v+c   -0.41
 E_band         1.28434859 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.33 s      0.11
  p    2.7862   0.6779   -0.0044   0.0001   0.00007 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.0978  -0.0011   0.00433 -0.00008    -0.01 cor    0.11
  f    0.4069   0.0669    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  19.3232   3.9053   -0.1017  -0.0010   0.00432 -0.00008    -0.36 v+c   -0.25
 E_band         2.19887456 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.93 s      0.92
  p    2.6328   0.7423   -0.0033  -0.0001   0.00008 -0.00001    -0.00 ns    -0.00
  d   18.6753   3.5891   -0.0851  -0.0093   0.00240  0.00014     0.07 cor    0.92
  f    0.3911   0.0637    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  21.9086   4.9988   -0.0878  -0.0095   0.00240  0.00014    -0.86 v+c    0.05
 E_band         2.84807947 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.23 s      3.10
  p    2.5869   0.7805   -0.0023  -0.0005   0.00008 -0.00000     0.00 ns    -0.01
  d   19.1426   4.6023    0.0565  -0.0301  -0.00986  0.00029     0.23 cor    3.09
  f    0.3761   0.0608    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum  22.3160   6.0791    0.0547  -0.0308  -0.00986  0.00029    -1.99 v+c    1.10
 E_band         3.49027004 [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    0.2243   1.0450    0.0006   0.0001  -0.00000 -0.00000     0.33 s      0.01
  p    1.6941   1.5403    0.0013  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0022  -0.0003   0.00026  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0007  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00025  0.00000     0.33 v+c    0.34
 E_band         1.27502222 [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    0.2362   0.5564    0.0008  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    2.5115   0.7053    0.0017  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0589  -0.0002  -0.00261  0.00005     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  16.9136   3.9231    0.0607  -0.0006  -0.00262  0.00005    -0.02 v+c    0.01
 E_band         2.17647429 [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    0.2353   0.5977    0.0007   0.0001  -0.00000 -0.00000     0.47 s     -0.64
  p    2.3913   0.7663    0.0015  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0731   3.5867    0.0847   0.0062  -0.00219 -0.00012    -0.06 cor   -0.64
  f    0.3922   0.0647   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum  21.0919   5.0153    0.0863   0.0061  -0.00220 -0.00012     0.42 v+c   -0.22
 E_band         2.82227595 [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    0.2392   0.6275    0.0007   0.0005  -0.00000 -0.00000     2.76 s     -4.55
  p    2.3663   0.8006    0.0006   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9584   4.6061   -0.0033   0.0440   0.01662 -0.00052    -0.38 cor   -4.53
  f    0.3767   0.0618   -0.0005  -0.0001   0.00005 -0.00000    0.00
 sum  23.9406   6.0960   -0.0025   0.0448   0.01663 -0.00052     2.37 v+c   -2.16
 E_band         3.47088794 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0019           -0.00005
 E_band         4.89049968 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981996505405135     
 <SCF>:   QEL    21.905342441883334     
 <SCF>:   QEL    22.998847814275209     
 <SCF>:   QEL    24.079074694964746     
 <SCF>:   QEL    13.000618334231429     
 <SCF>:   QEL    21.923123198321662     
 <SCF>:   QEL    23.015335216073495     
 <SCF>:   QEL    24.095968321371281     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98200  -0.01800  -0.00000    1  -0.00305   0.00213
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00213
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00213
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00213
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00213

     total energy       -3090.29885140

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.3871D-05     B =  8.6296D-06
     rms-error for type  2:  V =  5.7533D-06     B =  1.1529D-05
     rms-error for type  3:  V =  8.7744D-06     B =  3.2456D-05
     rms-error for type  4:  V =  1.0652D-05     B =  1.4436D-04
     rms-error for type  5:  V =  2.1485D-05     B =  1.7757D-05
     rms-error for type  6:  V =  6.0417D-06     B =  3.9977D-05
     rms-error for type  7:  V =  4.3727D-06     B =  7.0752D-05
     rms-error for type  8:  V =  1.6151D-05     B =  2.1672D-04
     iter.  62     average:  V =  2.3871D-05     B =  2.1672D-04

     execution time for last iteration        11.138 sec


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


 *******************************************************************************
  62 ERR 0.239E-04 0.217E-03 EF  0.69801  0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885140    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393017     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631287     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142448     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275239     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038937     2     2    core     -
          V      3  23   2  s  1/2     -42.994438     2     4    core     -
          V      3  23   2  p  1/2     -36.118774
          V      3  23   2  p  3/2     -35.598482     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022250     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208871     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053917     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742163
          Cr     4  24   2  p  3/2     -40.108568     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493081     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462622
          Cr     4  24   3  p  3/2      -2.385892     6    18    core     -

          Al     5  13   1  s  1/2    -109.402772     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005282
          Al     5  13   2  p  3/2      -3.972938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641183     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153222     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708914
          Ti     6  22   2  p  3/2     -31.285921     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048527     2     2    core     -
          V      7  23   2  s  1/2     -43.004294     2     4    core     -
          V      7  23   2  p  1/2     -36.128596
          V      7  23   2  p  3/2     -35.608306     6    10    core     -
          V      7  23   3  s  1/2      -3.948299     2    12    core     -
          V      7  23   3  p  1/2      -2.091345
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215209     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059900     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748173
          Cr     8  24   2  p  3/2     -40.114576     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498342     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467619
          Cr     8  24   3  p  3/2      -2.390856     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301893      -345272.569    -0.997
   1   1s1/2  1/2  -1   2    -109.39301459       345272.570     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483115       -23341.051    -1.000
   1   2s1/2  1/2  -1   2      -6.75482643        23341.049     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563805        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563622        -1181.776    -0.333
   1   2p1/2 -1/2   1   5      -3.99796596        -6006.605     0.333
   1   2p3/2  1/2  -2   2      -3.96563438         1181.439     0.333
   1   2p1/2  1/2   1   2      -3.99796780         6006.942    -0.333
   1   2p3/2  3/2  -2   2      -3.96563255         3544.822     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    -355.63128683     -1761355.006    -0.992
   2   1s1/2  1/2  -1   1    -355.63128712      1761355.004     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14246160      -154129.441    -0.999
   2   2s1/2  1/2  -1   2     -38.14243512       154129.587     0.999
                                                      0.146    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524958       -25846.283    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524268        -8615.785    -0.333
   2   2p1/2 -1/2   1   5     -31.69823323       -45067.455     0.332
   2   2p3/2  1/2  -2   2     -31.27523577         8615.079     0.333
   2   2p1/2  1/2   1   2     -31.69824000        45068.136    -0.332
   2   2p3/2  3/2  -2   2     -31.27522887        25846.308     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816720       -21231.857    -1.000
   2   3s1/2  1/2  -1   3      -3.37809229        21231.818     1.000
                                                     -0.040     0.000

   2   3p3/2 -3/2  -2  14      -1.64564884        -2968.839    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562456         -990.874    -0.332
   2   3p1/2 -1/2   1   5      -1.69374765        -5190.051     0.332
   2   3p3/2  1/2  -2   3      -1.64560031          988.354     0.335
   2   3p1/2  1/2   1   3      -1.69377198         5192.582    -0.334
   2   3p3/2  3/2  -2   3      -1.64557608         2968.827     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000032

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893756     -2023733.390    -0.991
   3   1s1/2  1/2  -1   1    -392.03893670      2023733.418     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455250      -180157.323    -0.998
   3   2s1/2  1/2  -1   3     -42.99432267       180158.589     0.998
                                                      1.266    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857279       -30275.960    -0.998
   3   2p3/2 -1/2  -2   3     -35.59851252       -10094.962    -0.332
   3   2p1/2 -1/2   1   5     -36.11874446       -53010.590     0.331
   3   2p3/2  1/2  -2   3     -35.59845227        10089.086     0.333
   3   2p1/2  1/2   1   3     -36.11880346        53016.249    -0.332
   3   2p3/2  3/2  -2   3     -35.59839203        30276.174     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94049870       -25395.614    -1.000
   3   3s1/2  1/2  -1   3      -3.93990289        25395.211     1.000
                                                     -0.403     0.000

   3   3p3/2 -3/2  -2  14      -2.02254168        -3601.084    -1.000
   3   3p3/2 -1/2  -2   4      -2.02234632        -1210.067    -0.325
   3   3p1/2 -1/2   1   5      -2.08362150        -6315.423     0.325
   3   3p3/2  1/2  -2   3      -2.02215219         1190.889     0.342
   3   3p1/2  1/2   1   3      -2.08381623         6334.695    -0.341
   3   3p3/2  3/2  -2   3      -2.02195928         3600.988     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.886
                                      (S)             0.891
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000160

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887397     -2312160.252    -0.990
   4   1s1/2  1/2  -1   2    -430.20886821      2312160.399     0.990
                                                      0.148    -0.000

   4   2s1/2 -1/2  -1   7     -48.05436719      -209106.975    -0.998
   4   2s1/2  1/2  -1   3     -48.05346621       209111.987     0.998
                                                      5.012    -0.000

   4   2p3/2 -3/2  -2   9     -40.10892100       -35186.201    -0.998
   4   2p3/2 -1/2  -2   3     -40.10868543       -11739.852    -0.332
   4   2p1/2 -1/2   1   5     -40.74204763       -61872.710     0.331
   4   2p3/2  1/2  -2   3     -40.10845004        11717.933     0.334
   4   2p1/2  1/2   1   3     -40.74227783        61893.771    -0.333
   4   2p3/2  3/2  -2   3     -40.10821482        35187.047     0.998
                                                     -0.013    -0.000

   4   3s1/2 -1/2  -1  11      -4.49413939       -29944.455    -1.000
   4   3s1/2  1/2  -1   3      -4.49202323        29942.285     1.000
                                                     -2.170     0.000

   4   3p3/2 -3/2  -2  14      -2.38692095        -4285.598    -1.000
   4   3p3/2 -1/2  -2   4      -2.38622289        -1462.052    -0.309
   4   3p1/2 -1/2   1   5      -2.46228967        -7530.070     0.309
   4   3p3/2  1/2  -2   4      -2.38553747         1397.385     0.357
   4   3p1/2  1/2   1   4      -2.46297822         7595.226    -0.357
   4   3p3/2  3/2  -2   3      -2.38486401         4285.108     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.976
                                      (S)             2.989
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000231

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277101      -345274.053    -0.997
   5   1s1/2  1/2  -1   2    -109.40277327       345274.056     0.997
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205877       -23346.379    -1.000
   5   2s1/2  1/2  -1   2      -6.76206072        23346.382     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293693        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293764        -1181.968    -0.333
   5   2p1/2 -1/2   1   5      -4.00528245        -6008.979     0.333
   5   2p3/2  1/2  -2   3      -3.97293835         1182.098     0.333
   5   2p1/2  1/2   1   3      -4.00528174         6008.848    -0.333
   5   2p3/2  3/2  -2   2      -3.97293906         3546.098     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -355.64118384     -1761354.289    -0.992
   6   1s1/2  1/2  -1   2    -355.64118199      1761354.297     0.992
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322245      -154129.074    -0.999
   6   2s1/2  1/2  -1   2     -38.15322125       154129.072     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28592191       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592133        -8615.385    -0.333
   6   2p1/2 -1/2   1   5     -31.70891353       -45067.354     0.332
   6   2p3/2  1/2  -2   6     -31.28592075         8615.325     0.333
   6   2p1/2  1/2   1   2     -31.70891412        45067.415    -0.332
   6   2p3/2  3/2  -2   2     -31.28592017        25846.065     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38627041       -21246.345    -1.000
   6   3s1/2  1/2  -1   3      -3.38626377        21246.368     1.000
                                                      0.023    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300392        -2972.165    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300111         -990.869    -0.333
   6   3p1/2 -1/2   1   5      -1.70121362        -5196.868     0.333
   6   3p3/2  1/2  -2   3      -1.65299829          990.578     0.333
   6   3p1/2  1/2   1   3      -1.70121638         5197.150    -0.333
   6   3p3/2  3/2  -2   3      -1.65299548         2972.174     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000037

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04852779     -2023733.509    -0.991
   7   1s1/2  1/2  -1   1    -392.04852680      2023733.494     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00421187      -180158.465    -0.998
   7   2s1/2  1/2  -1   3     -43.00437677       180157.548     0.998
                                                     -0.917     0.000

   7   2p3/2 -3/2  -2   9     -35.60824153       -30276.088    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828455       -10089.906    -0.333
   7   2p1/2 -1/2   1   5     -36.12861738       -53015.333     0.332
   7   2p3/2  1/2  -2   3     -35.60832757        10094.102     0.332
   7   2p1/2  1/2   1   3     -36.12857527        53011.295    -0.332
   7   2p3/2  3/2  -2   2     -35.60837061        30275.932     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94808629       -25406.339    -1.000
   7   3s1/2  1/2  -1   3      -3.94851186        25406.646     1.000
                                                      0.307    -0.000

   7   3p3/2 -3/2  -2  14      -2.02961542        -3603.689    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975312        -1194.478    -0.339
   7   3p1/2 -1/2   1   5      -2.09141517        -6336.569     0.339
   7   3p3/2  1/2  -2   3      -2.02989145         1208.141     0.327
   7   3p1/2  1/2   1   3      -2.09127638         6322.832    -0.327
   7   3p3/2  3/2  -2   3      -2.03003040         3603.764     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.622
                                      (S)            -0.626
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000097

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21520576     -2312161.535    -0.990
   8   1s1/2  1/2  -1   2    -430.21521245      2312161.319     0.990
                                                     -0.216     0.000

   8   2s1/2 -1/2  -1   7     -48.05923689      -209113.687    -0.998
   8   2s1/2  1/2  -1   3     -48.06056357       209106.299     0.998
                                                     -7.388     0.000

   8   2p3/2 -3/2  -2   9     -40.11405612       -35187.372    -0.998
   8   2p3/2 -1/2  -2   3     -40.11440217       -11712.826    -0.334
   8   2p1/2 -1/2   1   5     -40.74834275       -61898.934     0.333
   8   2p3/2  1/2  -2   3     -40.11474859        11745.084     0.331
   8   2p1/2  1/2   1   3     -40.74800400        61867.943    -0.330
   8   2p3/2  3/2  -2   3     -40.11509538        35186.125     0.998
                                                      0.019     0.000

   8   3s1/2 -1/2  -1  11      -4.49678640       -29947.700    -1.000
   8   3s1/2  1/2  -1   3      -4.49989856        29950.917     1.000
                                                      3.217    -0.000

   8   3p3/2 -3/2  -2  14      -2.38934369        -4286.563    -1.000
   8   3p3/2 -1/2  -2   4      -2.39032555        -1384.161    -0.368
   8   3p1/2 -1/2   1   5      -2.46815176        -7611.753     0.367
   8   3p3/2  1/2  -2   4      -2.39133294         1479.264     0.297
   8   3p1/2  1/2   1   4      -2.46713973         7515.923    -0.297
   8   3p3/2  3/2  -2   3      -2.39236796         4287.290     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.367
                                      (S)            -4.387
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000311


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756665
                  INT       -0.0317756665     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000169607
                  INT       -0.0000169607     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004504
                  INT        0.0000004504     RAT   1.0000000001
 IT   2  charge   DNS       -0.0358730854
                  INT       -0.0358730854     RAT   1.0000000000
 IT   2  spin     DNS        0.0000125885
                  INT        0.0000125885     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000150755
                  INT       -0.0000150755     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139144517
                  INT       -0.0139144517     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005085650
                  INT       -0.0005085650     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000138144
                  INT        0.0000138144     RAT   1.0000000000
 IT   4  charge   DNS        0.0064008178
                  INT        0.0064008178     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009582469
                  INT       -0.0009582469     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000054082
                  INT        0.0000054082     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306974
                  INT       -0.0322306974     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000120246
                  INT       -0.0000120246     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000847
                  INT       -0.0000000847     RAT   0.9999999998
 IT   6  charge   DNS       -0.0443893529
                  INT       -0.0443893529     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001083566
                  INT       -0.0001083566     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000069661
                  INT        0.0000069661     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304571677
                  INT       -0.0304571677     RAT   1.0000000000
 IT   7  spin     DNS        0.0002115495
                  INT        0.0002115495     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000143597
                  INT       -0.0000143597     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100193610
                  INT       -0.0100193610     RAT   1.0000000000
 IT   8  spin     DNS        0.0012218000
                  INT        0.0012218000     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000344403
                  INT       -0.0000344403     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000023490
 <SCF>:     TOTDOSEF    33.2289647865  TOTDOSEFX   33.2289647865

 <CHRDNS>:  TOTNOS       9.0000023490  DQ           0.0000023490
 <CHRDNS>:  TOTDOS      33.2289647865  TOTDOSX     33.2289647865


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000235 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69801223


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.40 s     -0.00
  p    1.7312   1.5380    0.0005  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0030   0.0002  -0.00035 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum   4.0081   2.9820    0.0042   0.0001  -0.00033 -0.00000    -0.40 v+c   -0.40
 E_band         1.28434792 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.32 s      0.10
  p    2.7862   0.6779   -0.0043   0.0001   0.00006 -0.00001    -0.01 ns    -0.00
  d   15.9161   2.5988   -0.0944  -0.0011   0.00418 -0.00007    -0.01 cor    0.10
  f    0.4069   0.0669    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  19.3232   3.9053   -0.0983  -0.0009   0.00417 -0.00008    -0.35 v+c   -0.24
 E_band         2.19887425 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.90 s      0.89
  p    2.6327   0.7423   -0.0032  -0.0001   0.00008 -0.00001    -0.00 ns    -0.00
  d   18.6752   3.5891   -0.0822  -0.0090   0.00231  0.00014     0.07 cor    0.89
  f    0.3911   0.0637    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  21.9085   4.9988   -0.0849  -0.0092   0.00231  0.00013    -0.84 v+c    0.05
 E_band         2.84807910 [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    0.2104   0.6355   -0.0002  -0.0004   0.00000  0.00000    -2.15 s      2.99
  p    2.5869   0.7805   -0.0023  -0.0004   0.00007 -0.00000     0.00 ns    -0.01
  d   19.1426   4.6023    0.0544  -0.0290  -0.00951  0.00028     0.23 cor    2.98
  f    0.3761   0.0608    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  22.3160   6.0791    0.0526  -0.0297  -0.00951  0.00028    -1.92 v+c    1.06
 E_band         3.49027141 [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    0.2243   1.0450    0.0006   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.6941   1.5403    0.0012  -0.0000  -0.00006  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0022  -0.0003   0.00025  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0006  -0.0001   0.00005 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00024  0.00000     0.32 v+c    0.33
 E_band         1.27502241 [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    0.2362   0.5564    0.0007  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    2.5115   0.7053    0.0016  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0568  -0.0002  -0.00252  0.00004     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  16.9136   3.9231    0.0586  -0.0006  -0.00253  0.00005    -0.02 v+c    0.01
 E_band         2.17647434 [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    0.2353   0.5977    0.0007   0.0001  -0.00000 -0.00000     0.45 s     -0.63
  p    2.3913   0.7663    0.0014  -0.0001  -0.00006  0.00000     0.00 ns     0.00
  d   18.0731   3.5867    0.0817   0.0061  -0.00211 -0.00012    -0.05 cor   -0.62
  f    0.3922   0.0647   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  21.0918   5.0153    0.0833   0.0059  -0.00212 -0.00012     0.40 v+c   -0.22
 E_band         2.82227570 [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    0.2392   0.6275    0.0006   0.0004  -0.00000 -0.00000     2.66 s     -4.39
  p    2.3663   0.8006    0.0006   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9586   4.6061   -0.0031   0.0424   0.01603 -0.00050    -0.37 cor   -4.37
  f    0.3767   0.0618   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  23.9408   6.0960   -0.0024   0.0432   0.01603 -0.00050     2.29 v+c   -2.08
 E_band         3.47088961 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0019           -0.00005
 E_band         4.89050005 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981994495040487     
 <SCF>:   QEL    21.905341503810106     
 <SCF>:   QEL    22.998847887313691     
 <SCF>:   QEL    24.079076542416121     
 <SCF>:   QEL    13.000619537120057     
 <SCF>:   QEL    21.923123143900995     
 <SCF>:   QEL    23.015335528048571     
 <SCF>:   QEL    24.095968549491666     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00213
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00213
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00213
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00213
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00213
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00213
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00213
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00213

     total energy       -3090.29885142

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  8.6026D-06     B =  8.9489D-06
     rms-error for type  2:  V =  2.2596D-05     B =  1.2047D-05
     rms-error for type  3:  V =  5.1615D-06     B =  3.2397D-05
     rms-error for type  4:  V =  2.0154D-05     B =  1.3062D-04
     rms-error for type  5:  V =  1.0330D-05     B =  1.5331D-05
     rms-error for type  6:  V =  1.4989D-05     B =  3.6404D-05
     rms-error for type  7:  V =  7.7773D-06     B =  7.3730D-05
     rms-error for type  8:  V =  1.1917D-05     B =  2.1628D-04
     iter.  63     average:  V =  2.2596D-05     B =  2.1628D-04

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  63 ERR 0.226E-04 0.216E-03 EF  0.69801 -0.00000 D  33.229 M   0.0019  -0.0001
     ETOT      -3090.29885142    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393016     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631300     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142454     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698243
          Ti     2  22   2  p  3/2     -31.275246     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378131     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693761
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994441     2     4    core     -
          V      3  23   2  p  1/2     -36.118778
          V      3  23   2  p  3/2     -35.598487     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022251     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208887     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053922     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742170
          Cr     4  24   2  p  3/2     -40.108575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493082     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462622
          Cr     4  24   3  p  3/2      -2.385893     6    18    core     -

          Al     5  13   1  s  1/2    -109.402772     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641193     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708919
          Ti     6  22   2  p  3/2     -31.285926     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048535     2     2    core     -
          V      7  23   2  s  1/2     -43.004297     2     4    core     -
          V      7  23   2  p  1/2     -36.128600
          V      7  23   2  p  3/2     -35.608309     6    10    core     -
          V      7  23   3  s  1/2      -3.948300     2    12    core     -
          V      7  23   3  p  1/2      -2.091346
          V      7  23   3  p  3/2      -2.029823     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215226     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059907     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748181
          Cr     8  24   2  p  3/2     -40.114583     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498344     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467620
          Cr     8  24   3  p  3/2      -2.390857     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301839      -345272.567    -0.997
   1   1s1/2  1/2  -1   2    -109.39301428       345272.569     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483084       -23341.052    -1.000
   1   2s1/2  1/2  -1   2      -6.75482637        23341.050     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563777        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563604        -1181.766    -0.333
   1   2p1/2 -1/2   1   5      -3.99796589        -6006.615     0.333
   1   2p3/2  1/2  -2   2      -3.96563431         1181.449     0.333
   1   2p1/2  1/2   1   2      -3.99796762         6006.933    -0.333
   1   2p3/2  3/2  -2   2      -3.96563257         3544.823     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    -355.63129962     -1761355.015    -0.992
   2   1s1/2  1/2  -1   1    -355.63129990      1761355.013     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14246676      -154129.457    -0.999
   2   2s1/2  1/2  -1   2     -38.14244145       154129.597     0.999
                                                      0.140    -0.000

   2   2p3/2 -3/2  -2  10     -31.27525565       -25846.286    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524906        -8615.770    -0.333
   2   2p1/2 -1/2   1   5     -31.69823998       -45067.476     0.332
   2   2p3/2  1/2  -2   2     -31.27524247         8615.095     0.333
   2   2p1/2  1/2   1   2     -31.69824644        45068.126    -0.332
   2   2p3/2  3/2  -2   2     -31.27523587        25846.310     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816636       -21231.863    -1.000
   2   3s1/2  1/2  -1   3      -3.37809481        21231.825     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.64564791        -2968.840    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562472         -990.818    -0.332
   2   3p1/2 -1/2   1   5      -1.69374891        -5190.111     0.332
   2   3p3/2  1/2  -2   3      -1.64560155          988.410     0.335
   2   3p1/2  1/2   1   3      -1.69377215         5192.528    -0.334
   2   3p3/2  3/2  -2   3      -1.64557840         2968.829     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000031

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894694     -2023733.399    -0.991
   3   1s1/2  1/2  -1   1    -392.03894612      2023733.426     0.991
                                                      0.027    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455115      -180157.360    -0.998
   3   2s1/2  1/2  -1   3     -42.99433086       180158.574     0.998
                                                      1.213    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857313       -30275.967    -0.998
   3   2p3/2 -1/2  -2   3     -35.59851537       -10094.841    -0.332
   3   2p1/2 -1/2   1   5     -36.11874984       -53010.712     0.331
   3   2p3/2  1/2  -2   3     -35.59845762        10089.209     0.333
   3   2p1/2  1/2   1   3     -36.11880638        53016.136    -0.332
   3   2p3/2  3/2  -2   3     -35.59839988        30276.172     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94048668       -25395.609    -1.000
   3   3s1/2  1/2  -1   3      -3.93991565        25395.222     1.000
                                                     -0.387     0.000

   3   3p3/2 -3/2  -2  14      -2.02252994        -3601.083    -1.000
   3   3p3/2 -1/2  -2   4      -2.02234274        -1209.658    -0.325
   3   3p1/2 -1/2   1   5      -2.08362582        -6315.835     0.325
   3   3p3/2  1/2  -2   3      -2.02215669         1191.277     0.341
   3   3p1/2  1/2   1   3      -2.08381245         6334.306    -0.341
   3   3p3/2  3/2  -2   3      -2.02197176         3600.991     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.849
                                      (S)             0.854
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000153

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889007     -2312160.271    -0.990
   4   1s1/2  1/2  -1   2    -430.20888454      2312160.412     0.990
                                                      0.141    -0.000

   4   2s1/2 -1/2  -1   7     -48.05435350      -209107.102    -0.998
   4   2s1/2  1/2  -1   3     -48.05349140       209111.898     0.998
                                                      4.796    -0.000

   4   2p3/2 -3/2  -2   9     -40.10891267       -35186.224    -0.998
   4   2p3/2 -1/2  -2   3     -40.10868728       -11739.380    -0.332
   4   2p1/2 -1/2   1   5     -40.74205959       -61873.174     0.331
   4   2p3/2  1/2  -2   3     -40.10846204        11718.406     0.334
   4   2p1/2  1/2   1   3     -40.74227985        61893.326    -0.333
   4   2p3/2  3/2  -2   3     -40.10823696        35187.033     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49409415       -29944.416    -1.000
   4   3s1/2  1/2  -1   3      -4.49206971        29942.335     1.000
                                                     -2.080     0.000

   4   3p3/2 -3/2  -2  14      -2.38687692        -4285.589    -1.000
   4   3p3/2 -1/2  -2   4      -2.38620968        -1460.540    -0.310
   4   3p1/2 -1/2   1   5      -2.46230418        -7531.594     0.310
   4   3p3/2  1/2  -2   4      -2.38555399         1398.682     0.356
   4   3p1/2  1/2   1   4      -2.46296287         7593.921    -0.356
   4   3p3/2  3/2  -2   3      -2.38490926         4285.119     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.844
                                      (S)             2.857
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000220

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277092      -345274.052    -0.997
   5   1s1/2  1/2  -1   2    -109.40277311       345274.054     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76205962       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206154        23346.383     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293779        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293849        -1181.968    -0.333
   5   2p1/2 -1/2   1   5      -4.00528329        -6008.978     0.333
   5   2p3/2  1/2  -2   3      -3.97293919         1182.097     0.333
   5   2p1/2  1/2   1   3      -4.00528259         6008.849    -0.333
   5   2p3/2  3/2  -2   2      -3.97293989         3546.099     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64119355     -1761354.296    -0.992
   6   1s1/2  1/2  -1   2    -355.64119176      1761354.304     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322631      -154129.085    -0.999
   6   2s1/2  1/2  -1   2     -38.15322559       154129.081     0.999
                                                     -0.005     0.000

   6   2p3/2 -3/2  -2  10     -31.28592643       -25846.068    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592598        -8615.379    -0.333
   6   2p1/2 -1/2   1   5     -31.70891836       -45067.365     0.332
   6   2p3/2  1/2  -2   6     -31.28592554         8615.333     0.333
   6   2p1/2  1/2   1   2     -31.70891881        45067.412    -0.332
   6   2p3/2  3/2  -2   2     -31.28592509        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38627041       -21246.350    -1.000
   6   3s1/2  1/2  -1   3      -3.38626533        21246.373     1.000
                                                      0.023    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300380        -2972.166    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300153         -990.841    -0.333
   6   3p1/2 -1/2   1   5      -1.70121459        -5196.898     0.333
   6   3p3/2  1/2  -2   3      -1.65299925          990.606     0.333
   6   3p1/2  1/2   1   3      -1.70121682         5197.124    -0.333
   6   3p3/2  3/2  -2   3      -1.65299698         2972.175     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000035

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853571     -2023733.516    -0.991
   7   1s1/2  1/2  -1   1    -392.04853475      2023733.501     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00421688      -180158.461    -0.998
   7   2s1/2  1/2  -1   3     -43.00437711       180157.571     0.998
                                                     -0.891     0.000

   7   2p3/2 -3/2  -2   9     -35.60824662       -30276.088    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828842       -10089.966    -0.333
   7   2p1/2 -1/2   1   5     -36.12862009       -53015.280     0.332
   7   2p3/2  1/2  -2   3     -35.60833023        10094.043     0.333
   7   2p1/2  1/2   1   3     -36.12857917        53011.356    -0.332
   7   2p3/2  3/2  -2   2     -35.60837204        30275.937     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94809274       -25406.346    -1.000
   7   3s1/2  1/2  -1   3      -3.94850629        25406.644     1.000
                                                      0.298    -0.000

   7   3p3/2 -3/2  -2  14      -2.02962171        -3603.691    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975555        -1194.667    -0.339
   7   3p1/2 -1/2   1   5      -2.09141362        -6336.380     0.339
   7   3p3/2  1/2  -2   3      -2.02988997         1207.945     0.327
   7   3p1/2  1/2   1   3      -2.09127875         6323.030    -0.327
   7   3p3/2  3/2  -2   3      -2.03002499         3603.763     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.605
                                      (S)            -0.608
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000095

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21522265     -2312161.546    -0.990
   8   1s1/2  1/2  -1   2    -430.21522902      2312161.340     0.990
                                                     -0.206     0.000

   8   2s1/2 -1/2  -1   7     -48.05927287      -209113.541    -0.998
   8   2s1/2  1/2  -1   3     -48.06054029       209106.483     0.998
                                                     -7.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11408684       -35187.349    -0.998
   8   2p3/2 -1/2  -2   3     -40.11441744       -11713.545    -0.334
   8   2p1/2 -1/2   1   5     -40.74834275       -61898.254     0.333
   8   2p3/2  1/2  -2   3     -40.11474839        11744.362     0.331
   8   2p1/2  1/2   1   3     -40.74801913        61868.647    -0.330
   8   2p3/2  3/2  -2   3     -40.11507967        35186.157     0.998
                                                      0.018     0.000

   8   3s1/2 -1/2  -1  11      -4.49685677       -29947.781    -1.000
   8   3s1/2  1/2  -1   3      -4.49983030        29950.851     1.000
                                                      3.069    -0.000

   8   3p3/2 -3/2  -2  14      -2.38941197        -4286.581    -1.000
   8   3p3/2 -1/2  -2   4      -2.39035124        -1386.042    -0.366
   8   3p1/2 -1/2   1   5      -2.46812796        -7609.858     0.366
   8   3p3/2  1/2  -2   4      -2.39131385         1476.908     0.299
   8   3p1/2  1/2   1   4      -2.46716093         7518.299    -0.299
   8   3p3/2  3/2  -2   3      -2.39230165         4287.275     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.176
                                      (S)            -4.194
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000298


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756893
                  INT       -0.0317756893     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000162643
                  INT       -0.0000162643     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004343
                  INT        0.0000004343     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358726443
                  INT       -0.0358726443     RAT   1.0000000000
 IT   2  spin     DNS        0.0000126464
                  INT        0.0000126464     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000144461
                  INT       -0.0000144461     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139143355
                  INT       -0.0139143355     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004865033
                  INT       -0.0004865033     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000132147
                  INT        0.0000132147     RAT   1.0000000000
 IT   4  charge   DNS        0.0064011505
                  INT        0.0064011505     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009168366
                  INT       -0.0009168366     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000051845
                  INT        0.0000051845     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306922
                  INT       -0.0322306922     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000114942
                  INT       -0.0000114942     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000806
                  INT       -0.0000000806     RAT   1.0000000006
 IT   6  charge   DNS       -0.0443892066
                  INT       -0.0443892066     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001036472
                  INT       -0.0001036472     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000066616
                  INT        0.0000066616     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304572468
                  INT       -0.0304572468     RAT   1.0000000000
 IT   7  spin     DNS        0.0002035607
                  INT        0.0002035607     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000138148
                  INT       -0.0000138148     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100195060
                  INT       -0.0100195060     RAT   1.0000000000
 IT   8  spin     DNS        0.0011677430
                  INT        0.0011677430     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000329341
                  INT       -0.0000329341     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000071847
 <SCF>:     TOTDOSEF    33.2289569334  TOTDOSEFX   33.2289569334

 <CHRDNS>:  TOTNOS       9.0000071847  DQ           0.0000071847
 <CHRDNS>:  TOTDOS      33.2289569334  TOTDOSX     33.2289569334


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000718 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.69801201


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.38 s     -0.00
  p    1.7312   1.5380    0.0005  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0029   0.0002  -0.00034 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum   4.0081   2.9820    0.0040   0.0001  -0.00032 -0.00000    -0.38 v+c   -0.38
 E_band         1.28434693 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.31 s      0.10
  p    2.7862   0.6779   -0.0041   0.0001   0.00006 -0.00001    -0.01 ns    -0.00
  d   15.9160   2.5988   -0.0904  -0.0010   0.00400 -0.00007    -0.01 cor    0.10
  f    0.4069   0.0669    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  19.3231   3.9053   -0.0941  -0.0009   0.00399 -0.00008    -0.33 v+c   -0.23
 E_band         2.19887313 [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    0.2095   0.6039   -0.0002  -0.0002   0.00000  0.00000    -0.86 s      0.85
  p    2.6327   0.7423   -0.0031  -0.0001   0.00007 -0.00001    -0.00 ns    -0.00
  d   18.6751   3.5891   -0.0788  -0.0086   0.00221  0.00013     0.07 cor    0.85
  f    0.3911   0.0637    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  21.9084   4.9988   -0.0814  -0.0088   0.00221  0.00013    -0.80 v+c    0.05
 E_band         2.84807770 [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    0.2104   0.6355   -0.0002  -0.0003   0.00000  0.00000    -2.05 s      2.86
  p    2.5869   0.7805   -0.0022  -0.0004   0.00007 -0.00000     0.00 ns    -0.01
  d   19.1426   4.6023    0.0518  -0.0278  -0.00910  0.00027     0.22 cor    2.84
  f    0.3761   0.0608    0.0006   0.0001  -0.00007  0.00000   -0.00
 sum  22.3160   6.0791    0.0501  -0.0284  -0.00910  0.00027    -1.83 v+c    1.01
 E_band         3.49027222 [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    0.2243   1.0450    0.0006   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.6941   1.5403    0.0011  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0021  -0.0003   0.00024  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00023  0.00000     0.31 v+c    0.31
 E_band         1.27502226 [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    0.2362   0.5564    0.0007  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0015  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0544  -0.0002  -0.00241  0.00004     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  16.9135   3.9231    0.0560  -0.0005  -0.00242  0.00004    -0.02 v+c    0.01
 E_band         2.17647398 [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    0.2353   0.5977    0.0007   0.0001  -0.00000 -0.00000     0.44 s     -0.61
  p    2.3913   0.7663    0.0014  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.0730   3.5867    0.0782   0.0059  -0.00201 -0.00012    -0.05 cor   -0.60
  f    0.3922   0.0647   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  21.0918   5.0153    0.0797   0.0057  -0.00202 -0.00011     0.39 v+c   -0.21
 E_band         2.82227511 [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    0.2392   0.6275    0.0006   0.0004  -0.00000 -0.00000     2.55 s     -4.19
  p    2.3663   0.8006    0.0005   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9588   4.6061   -0.0029   0.0405   0.01532 -0.00048    -0.35 cor   -4.18
  f    0.3767   0.0618   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  23.9410   6.0960   -0.0023   0.0413   0.01532 -0.00048     2.19 v+c   -1.99
 E_band         3.47089128 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0018           -0.00005
 E_band         4.89049952 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992797671452     
 <SCF>:   QEL    21.905339892976727     
 <SCF>:   QEL    22.998847095968152     
 <SCF>:   QEL    24.079078150503911     
 <SCF>:   QEL    13.000621071603680     
 <SCF>:   QEL    21.923123158157811     
 <SCF>:   QEL    23.015336226201917     
 <SCF>:   QEL    24.095969202991611     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885143

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  1.8116D-05     B =  1.0348D-05
     rms-error for type  2:  V =  4.4663D-05     B =  1.2575D-05
     rms-error for type  3:  V =  7.5535D-06     B =  3.2176D-05
     rms-error for type  4:  V =  4.6135D-05     B =  1.1554D-04
     rms-error for type  5:  V =  2.6930D-05     B =  1.2740D-05
     rms-error for type  6:  V =  2.5784D-05     B =  3.2254D-05
     rms-error for type  7:  V =  1.3490D-05     B =  7.7161D-05
     rms-error for type  8:  V =  8.9995D-06     B =  2.1504D-04
     iter.  64     average:  V =  4.6135D-05     B =  2.1504D-04

     execution time for last iteration        11.096 sec


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


 *******************************************************************************
  64 ERR 0.461E-04 0.215E-03 EF  0.69801 -0.00000 D  33.229 M   0.0018  -0.0000
     ETOT      -3090.29885143    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393017     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631300     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142454     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698243
          Ti     2  22   2  p  3/2     -31.275246     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378131     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693761
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.038948     2     2    core     -
          V      3  23   2  s  1/2     -42.994442     2     4    core     -
          V      3  23   2  p  1/2     -36.118779
          V      3  23   2  p  3/2     -35.598488     6    10    core     -
          V      3  23   3  s  1/2      -3.940201     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022251     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053924     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742172
          Cr     4  24   2  p  3/2     -40.108577     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493082     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462623
          Cr     4  24   3  p  3/2      -2.385893     6    18    core     -

          Al     5  13   1  s  1/2    -109.402773     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641194     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708919
          Ti     6  22   2  p  3/2     -31.285926     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048537     2     2    core     -
          V      7  23   2  s  1/2     -43.004298     2     4    core     -
          V      7  23   2  p  1/2     -36.128601
          V      7  23   2  p  3/2     -35.608311     6    10    core     -
          V      7  23   3  s  1/2      -3.948300     2    12    core     -
          V      7  23   3  p  1/2      -2.091346
          V      7  23   3  p  3/2      -2.029824     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059908     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748183
          Cr     8  24   2  p  3/2     -40.114585     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498344     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467620
          Cr     8  24   3  p  3/2      -2.390857     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301864      -345272.568    -0.997
   1   1s1/2  1/2  -1   2    -109.39301459       345272.569     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483080       -23341.052    -1.000
   1   2s1/2  1/2  -1   2      -6.75482640        23341.050     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563773        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563603        -1181.764    -0.333
   1   2p1/2 -1/2   1   5      -3.99796591        -6006.617     0.333
   1   2p3/2  1/2  -2   2      -3.96563432         1181.451     0.333
   1   2p1/2  1/2   1   2      -3.99796761         6006.930    -0.333
   1   2p3/2  3/2  -2   2      -3.96563261         3544.823     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    -355.63130000     -1761355.016    -0.992
   2   1s1/2  1/2  -1   1    -355.63130028      1761355.013     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14246661      -154129.458    -0.999
   2   2s1/2  1/2  -1   2     -38.14244165       154129.596     0.999
                                                      0.138    -0.000

   2   2p3/2 -3/2  -2  10     -31.27525558       -25846.287    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524908        -8615.766    -0.333
   2   2p1/2 -1/2   1   5     -31.69824009       -45067.480     0.332
   2   2p3/2  1/2  -2   2     -31.27524258         8615.100     0.333
   2   2p1/2  1/2   1   2     -31.69824646        45068.122    -0.332
   2   2p3/2  3/2  -2   2     -31.27523607        25846.310     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816586       -21231.862    -1.000
   2   3s1/2  1/2  -1   3      -3.37809529        21231.825     1.000
                                                     -0.037     0.000

   2   3p3/2 -3/2  -2  14      -1.64564744        -2968.840    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562457         -990.801    -0.332
   2   3p1/2 -1/2   1   5      -1.69374908        -5190.127     0.332
   2   3p3/2  1/2  -2   3      -1.64560172          988.427     0.334
   2   3p1/2  1/2   1   3      -1.69377200         5192.512    -0.334
   2   3p3/2  3/2  -2   3      -1.64557890         2968.829     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000030

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894869     -2023733.400    -0.991
   3   1s1/2  1/2  -1   1    -392.03894789      2023733.426     0.991
                                                      0.027    -0.000

   3   2s1/2 -1/2  -1   7     -42.99455124      -180157.367    -0.998
   3   2s1/2  1/2  -1   3     -42.99433282       180158.571     0.998
                                                      1.203    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857351       -30275.968    -0.998
   3   2p3/2 -1/2  -2   3     -35.59851624       -10094.817    -0.332
   3   2p1/2 -1/2   1   5     -36.11875120       -53010.736     0.331
   3   2p3/2  1/2  -2   3     -35.59845898        10089.233     0.333
   3   2p1/2  1/2   1   3     -36.11880726        53016.114    -0.332
   3   2p3/2  3/2  -2   3     -35.59840173        30276.172     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94048449       -25395.608    -1.000
   3   3s1/2  1/2  -1   3      -3.93991829        25395.225     1.000
                                                     -0.384     0.000

   3   3p3/2 -3/2  -2  14      -2.02252777        -3601.083    -1.000
   3   3p3/2 -1/2  -2   4      -2.02234218        -1209.578    -0.325
   3   3p1/2 -1/2   1   5      -2.08362680        -6315.916     0.325
   3   3p3/2  1/2  -2   3      -2.02215770         1191.353     0.341
   3   3p1/2  1/2   1   3      -2.08381185         6334.231    -0.341
   3   3p3/2  3/2  -2   3      -2.02197432         3600.992     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.842
                                      (S)             0.846
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000152

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889353     -2312160.273    -0.990
   4   1s1/2  1/2  -1   2    -430.20888806      2312160.413     0.990
                                                      0.140    -0.000

   4   2s1/2 -1/2  -1   7     -48.05435103      -209107.131    -0.998
   4   2s1/2  1/2  -1   3     -48.05349781       209111.877     0.998
                                                      4.746    -0.000

   4   2p3/2 -3/2  -2   9     -40.10891136       -35186.229    -0.998
   4   2p3/2 -1/2  -2   3     -40.10868829       -11739.271    -0.332
   4   2p1/2 -1/2   1   5     -40.74206290       -61873.279     0.331
   4   2p3/2  1/2  -2   3     -40.10846537        11718.514     0.334
   4   2p1/2  1/2   1   3     -40.74228089        61893.224    -0.333
   4   2p3/2  3/2  -2   3     -40.10824261        35187.030     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.49408398       -29944.408    -1.000
   4   3s1/2  1/2  -1   3      -4.49208046        29942.349     1.000
                                                     -2.059     0.000

   4   3p3/2 -3/2  -2  14      -2.38686699        -4285.587    -1.000
   4   3p3/2 -1/2  -2   4      -2.38620677        -1460.197    -0.310
   4   3p1/2 -1/2   1   5      -2.46230761        -7531.941     0.310
   4   3p3/2  1/2  -2   4      -2.38555785         1398.979     0.356
   4   3p1/2  1/2   1   4      -2.46295949         7593.624    -0.355
   4   3p3/2  3/2  -2   3      -2.38491968         4285.122     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.814
                                      (S)             2.827
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000218

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277176      -345274.052    -0.997
   5   1s1/2  1/2  -1   2    -109.40277395       345274.055     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206007       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206199        23346.383     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293825        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293895        -1181.969    -0.333
   5   2p1/2 -1/2   1   5      -4.00528375        -6008.978     0.333
   5   2p3/2  1/2  -2   3      -3.97293965         1182.097     0.333
   5   2p1/2  1/2   1   3      -4.00528305         6008.849    -0.333
   5   2p3/2  3/2  -2   2      -3.97294035         3546.099     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64119455     -1761354.297    -0.992
   6   1s1/2  1/2  -1   2    -355.64119278      1761354.305     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322662      -154129.087    -0.999
   6   2s1/2  1/2  -1   2     -38.15322614       154129.081     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.28592683       -25846.069    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592645        -8615.376    -0.333
   6   2p1/2 -1/2   1   5     -31.70891889       -45067.368     0.332
   6   2p3/2  1/2  -2   6     -31.28592607         8615.336     0.333
   6   2p1/2  1/2   1   2     -31.70891928        45067.409    -0.332
   6   2p3/2  3/2  -2   2     -31.28592569        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38627019       -21246.350    -1.000
   6   3s1/2  1/2  -1   3      -3.38626585        21246.373     1.000
                                                      0.023    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300358        -2972.166    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300155         -990.828    -0.333
   6   3p1/2 -1/2   1   5      -1.70121487        -5196.911     0.333
   6   3p3/2  1/2  -2   3      -1.65299953          990.619     0.333
   6   3p1/2  1/2   1   3      -1.70121684         5197.111    -0.333
   6   3p3/2  3/2  -2   3      -1.65299750         2972.175     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000034

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853776     -2023733.517    -0.991
   7   1s1/2  1/2  -1   1    -392.04853682      2023733.502     0.991
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -43.00421913      -180158.458    -0.998
   7   2s1/2  1/2  -1   3     -43.00437723       180157.579     0.998
                                                     -0.879     0.000

   7   2p3/2 -3/2  -2   9     -35.60824875       -30276.087    -0.998
   7   2p3/2 -1/2  -2   3     -35.60828999       -10089.994    -0.333
   7   2p1/2 -1/2   1   5     -36.12862112       -53015.254     0.332
   7   2p3/2  1/2  -2   3     -35.60833124        10094.016     0.333
   7   2p1/2  1/2   1   3     -36.12858074        53011.383    -0.332
   7   2p3/2  3/2  -2   2     -35.60837250        30275.938     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94809576       -25406.349    -1.000
   7   3s1/2  1/2  -1   3      -3.94850380        25406.643     1.000
                                                      0.294    -0.000

   7   3p3/2 -3/2  -2  14      -2.02962463        -3603.692    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975669        -1194.754    -0.339
   7   3p1/2 -1/2   1   5      -2.09141295        -6336.293     0.339
   7   3p3/2  1/2  -2   3      -2.02988933         1207.855     0.327
   7   3p1/2  1/2   1   3      -2.09127987         6323.122    -0.327
   7   3p3/2  3/2  -2   3      -2.03002253         3603.763     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.597
                                      (S)            -0.600
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000093

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21522610     -2312161.547    -0.990
   8   1s1/2  1/2  -1   2    -430.21523239      2312161.343     0.990
                                                     -0.204     0.000

   8   2s1/2 -1/2  -1   7     -48.05928181      -209113.505    -0.998
   8   2s1/2  1/2  -1   3     -48.06053512       209106.526     0.998
                                                     -6.979     0.000

   8   2p3/2 -3/2  -2   9     -40.11409445       -35187.343    -0.998
   8   2p3/2 -1/2  -2   3     -40.11442137       -11713.716    -0.334
   8   2p1/2 -1/2   1   5     -40.74834303       -61898.091     0.333
   8   2p3/2  1/2  -2   3     -40.11474863        11744.189     0.331
   8   2p1/2  1/2   1   3     -40.74802302        61868.814    -0.330
   8   2p3/2  3/2  -2   3     -40.11507621        35186.165     0.998
                                                      0.018     0.000

   8   3s1/2 -1/2  -1  11      -4.49687361       -29947.801    -1.000
   8   3s1/2  1/2  -1   3      -4.49981407        29950.836     1.000
                                                      3.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.38942830        -4286.585    -1.000
   8   3p3/2 -1/2  -2   4      -2.39035738        -1386.493    -0.366
   8   3p1/2 -1/2   1   5      -2.46812233        -7609.404     0.366
   8   3p3/2  1/2  -2   4      -2.39130931         1476.347     0.299
   8   3p1/2  1/2   1   4      -2.46716603         7518.864    -0.299
   8   3p3/2  3/2  -2   3      -2.39228585         4287.272     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.130
                                      (S)            -4.148
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000295


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756742
                  INT       -0.0317756742     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000160716
                  INT       -0.0000160716     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004289
                  INT        0.0000004289     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358726188
                  INT       -0.0358726188     RAT   1.0000000000
 IT   2  spin     DNS        0.0000126194
                  INT        0.0000126194     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000142816
                  INT       -0.0000142816     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139143447
                  INT       -0.0139143447     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004814301
                  INT       -0.0004814301     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000130977
                  INT        0.0000130977     RAT   1.0000000000
 IT   4  charge   DNS        0.0064012688
                  INT        0.0064012688     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009069147
                  INT       -0.0009069147     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000051381
                  INT        0.0000051381     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306784
                  INT       -0.0322306784     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000113561
                  INT       -0.0000113561     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000804
                  INT       -0.0000000804     RAT   0.9999999997
 IT   6  charge   DNS       -0.0443891806
                  INT       -0.0443891806     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001024006
                  INT       -0.0001024006     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000065940
                  INT        0.0000065940     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304572768
                  INT       -0.0304572768     RAT   1.0000000000
 IT   7  spin     DNS        0.0002012830
                  INT        0.0002012830     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000136428
                  INT       -0.0000136428     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100195181
                  INT       -0.0100195181     RAT   1.0000000000
 IT   8  spin     DNS        0.0011551596
                  INT        0.0011551596     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000325646
                  INT       -0.0000325646     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000030354
 <SCF>:     TOTDOSEF    33.2290121408  TOTDOSEFX   33.2290121408

 <CHRDNS>:  TOTNOS       9.0000030354  DQ           0.0000030354
 <CHRDNS>:  TOTDOS      33.2290121408  TOTDOSX     33.2290121408


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000304 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69801192


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.37 s     -0.00
  p    1.7312   1.5380    0.0005  -0.0002   0.00010 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0028   0.0002  -0.00033 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0007   0.0001  -0.00008  0.00000   -0.00
 sum   4.0081   2.9820    0.0040   0.0001  -0.00032 -0.00000    -0.38 v+c   -0.38
 E_band         1.28434663 [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    0.2140   0.5617   -0.0003  -0.0001   0.00000  0.00000    -0.30 s      0.10
  p    2.7862   0.6779   -0.0041   0.0001   0.00006 -0.00001    -0.01 ns    -0.00
  d   15.9160   2.5988   -0.0894  -0.0010   0.00395 -0.00007    -0.01 cor    0.10
  f    0.4069   0.0669    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  19.3231   3.9053   -0.0931  -0.0009   0.00394 -0.00007    -0.33 v+c   -0.23
 E_band         2.19887310 [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    0.2095   0.6039   -0.0002  -0.0001   0.00000  0.00000    -0.85 s      0.85
  p    2.6327   0.7423   -0.0030  -0.0001   0.00007 -0.00001    -0.00 ns    -0.00
  d   18.6751   3.5891   -0.0779  -0.0085   0.00218  0.00013     0.06 cor    0.84
  f    0.3911   0.0637    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum  21.9084   4.9988   -0.0805  -0.0087   0.00218  0.00013    -0.79 v+c    0.05
 E_band         2.84807762 [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    0.2104   0.6355   -0.0002  -0.0003   0.00000  0.00000    -2.03 s      2.83
  p    2.5869   0.7805   -0.0022  -0.0004   0.00007 -0.00000     0.00 ns    -0.01
  d   19.1427   4.6023    0.0513  -0.0275  -0.00901  0.00027     0.21 cor    2.81
  f    0.3761   0.0608    0.0006   0.0001  -0.00007  0.00000   -0.00
 sum  22.3161   6.0791    0.0496  -0.0281  -0.00901  0.00026    -1.81 v+c    1.00
 E_band         3.49027186 [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    0.2243   1.0450    0.0006   0.0001  -0.00000 -0.00000     0.30 s      0.01
  p    1.6941   1.5403    0.0011  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0020  -0.0003   0.00024  0.00000     0.00 cor    0.01
  f    0.3769   0.0614   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum   4.2297   3.0006   -0.0010  -0.0003   0.00023  0.00000     0.30 v+c    0.31
 E_band         1.27502221 [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    0.2362   0.5564    0.0007  -0.0000  -0.00000  0.00000    -0.03 s      0.03
  p    2.5115   0.7053    0.0015  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   13.7571   2.5937    0.0538  -0.0002  -0.00239  0.00004     0.01 cor    0.03
  f    0.4087   0.0678   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  16.9135   3.9231    0.0555  -0.0005  -0.00239  0.00004    -0.01 v+c    0.01
 E_band         2.17647421 [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    0.2353   0.5977    0.0007   0.0001  -0.00000 -0.00000     0.43 s     -0.60
  p    2.3913   0.7663    0.0014  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.0730   3.5867    0.0774   0.0058  -0.00199 -0.00011    -0.05 cor   -0.60
  f    0.3922   0.0647   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum  21.0918   5.0153    0.0789   0.0057  -0.00200 -0.00011     0.39 v+c   -0.21
 E_band         2.82227480 [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    0.2392   0.6275    0.0006   0.0004  -0.00000 -0.00000     2.52 s     -4.15
  p    2.3663   0.8006    0.0005   0.0005  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9589   4.6061   -0.0028   0.0401   0.01515 -0.00047    -0.35 cor   -4.13
  f    0.3767   0.0618   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  23.9411   6.0960   -0.0022   0.0409   0.01515 -0.00048     2.17 v+c   -1.96
 E_band         3.47089084 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2290   9.0000             0.0018           -0.00005
 E_band         4.89049917 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992504414473     
 <SCF>:   QEL    21.905340352241733     
 <SCF>:   QEL    22.998847531590847     
 <SCF>:   QEL    24.079077505763205     
 <SCF>:   QEL    13.000621703085223     
 <SCF>:   QEL    21.923124040037710     
 <SCF>:   QEL    23.015336161546170     
 <SCF>:   QEL    24.095967974896848     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885144

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  1.9224D-05     B =  1.0688D-05
     rms-error for type  2:  V =  3.6146D-05     B =  1.2177D-05
     rms-error for type  3:  V =  6.6125D-06     B =  3.3412D-05
     rms-error for type  4:  V =  3.6922D-05     B =  1.1385D-04
     rms-error for type  5:  V =  3.4574D-05     B =  1.2235D-05
     rms-error for type  6:  V =  1.5535D-05     B =  3.0237D-05
     rms-error for type  7:  V =  1.1702D-05     B =  7.4981D-05
     rms-error for type  8:  V =  1.2275D-05     B =  2.1316D-04
     iter.  65     average:  V =  3.6922D-05     B =  2.1316D-04

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  65 ERR 0.369E-04 0.213E-03 EF  0.69801 -0.00000 D  33.229 M   0.0018  -0.0000
     ETOT      -3090.29885144    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393017     2     2    core     -
          Al     1  13   2  s  1/2      -6.754828     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631308     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142457     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698247
          Ti     2  22   2  p  3/2     -31.275249     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378131     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693761
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.038956     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118783
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940202     2    12    core     -
          V      3  23   3  p  1/2      -2.083718
          V      3  23   3  p  3/2      -2.022251     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208905     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053930     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493083     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462623
          Cr     4  24   3  p  3/2      -2.385894     6    18    core     -

          Al     5  13   1  s  1/2    -109.402773     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153229     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708922
          Ti     6  22   2  p  3/2     -31.285929     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048544     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948300     2    12    core     -
          V      7  23   3  p  1/2      -2.091346
          V      7  23   3  p  3/2      -2.029824     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215244     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059914     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748190
          Cr     8  24   2  p  3/2     -40.114592     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498345     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467621
          Cr     8  24   3  p  3/2      -2.390858     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301842      -345272.568    -0.997
   1   1s1/2  1/2  -1   2    -109.39301465       345272.569     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75483038       -23341.052    -1.000
   1   2s1/2  1/2  -1   2      -6.75482628        23341.051     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563732        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563573        -1181.753    -0.333
   1   2p1/2 -1/2   1   5      -3.99796574        -6006.629     0.333
   1   2p3/2  1/2  -2   2      -3.96563415         1181.462     0.333
   1   2p1/2  1/2   1   2      -3.99796732         6006.919    -0.333
   1   2p3/2  3/2  -2   2      -3.96563256         3544.823     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    -355.63130773     -1761355.022    -0.992
   2   1s1/2  1/2  -1   1    -355.63130801      1761355.019     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.14246870      -154129.472    -0.999
   2   2s1/2  1/2  -1   2     -38.14244531       154129.601     0.999
                                                      0.129    -0.000

   2   2p3/2 -3/2  -2  10     -31.27525838       -25846.290    -0.998
   2   2p3/2 -1/2  -2   3     -31.27525229        -8615.745    -0.333
   2   2p1/2 -1/2   1   5     -31.69824375       -45067.504     0.332
   2   2p3/2  1/2  -2   2     -31.27524620         8615.122     0.333
   2   2p1/2  1/2   1   2     -31.69824971        45068.105    -0.332
   2   2p3/2  3/2  -2   2     -31.27524011        25846.312     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37816370       -21231.864    -1.000
   2   3s1/2  1/2  -1   3      -3.37809758        21231.829     1.000
                                                     -0.035     0.000

   2   3p3/2 -3/2  -2  14      -1.64564531        -2968.840    -1.000
   2   3p3/2 -1/2  -2   3      -1.64562389         -990.726    -0.332
   2   3p1/2 -1/2   1   5      -1.69374985        -5190.204     0.332
   2   3p3/2  1/2  -2   3      -1.64560248          988.502     0.334
   2   3p1/2  1/2   1   3      -1.69377132         5192.437    -0.334
   2   3p3/2  3/2  -2   3      -1.64558110         2968.830     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          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    -392.03895629     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03895554      2023733.432     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.99454813      -180157.409    -0.998
   3   2s1/2  1/2  -1   3     -42.99434168       180158.547     0.998
                                                      1.137    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857222       -30275.976    -0.998
   3   2p3/2 -1/2  -2   3     -35.59851809       -10094.664    -0.332
   3   2p1/2 -1/2   1   5     -36.11875619       -53010.887     0.331
   3   2p3/2  1/2  -2   3     -35.59846397        10089.386     0.333
   3   2p1/2  1/2   1   3     -36.11880918        53015.970    -0.332
   3   2p3/2  3/2  -2   2     -35.59840986        30276.168     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94046911       -25395.600    -1.000
   3   3s1/2  1/2  -1   3      -3.93993397        25395.237     1.000
                                                     -0.363     0.000

   3   3p3/2 -3/2  -2  14      -2.02251274        -3601.081    -1.000
   3   3p3/2 -1/2  -2   4      -2.02233738        -1209.065    -0.326
   3   3p1/2 -1/2   1   5      -2.08363191        -6316.432     0.325
   3   3p3/2  1/2  -2   3      -2.02216303         1191.840     0.341
   3   3p1/2  1/2   1   3      -2.08380681         6333.742    -0.341
   3   3p3/2  3/2  -2   3      -2.02198965         3600.994     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.795
                                      (S)             0.800
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000143

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20890774     -2312160.290    -0.990
   4   1s1/2  1/2  -1   2    -430.20890256      2312160.422     0.990
                                                      0.132    -0.000

   4   2s1/2 -1/2  -1   7     -48.05433188      -209107.286    -0.998
   4   2s1/2  1/2  -1   3     -48.05352817       209111.757     0.998
                                                      4.471    -0.000

   4   2p3/2 -3/2  -2   9     -40.10889857       -35186.256    -0.998
   4   2p3/2 -1/2  -2   3     -40.10868845       -11738.669    -0.332
   4   2p1/2 -1/2   1   5     -40.74207590       -61873.867     0.331
   4   2p3/2  1/2  -2   3     -40.10847847        11719.115     0.334
   4   2p1/2  1/2   1   3     -40.74228125        61892.654    -0.332
   4   2p3/2  3/2  -2   3     -40.10826861        35187.011     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.49402609       -29944.356    -1.000
   4   3s1/2  1/2  -1   3      -4.49213919        29942.412     1.000
                                                     -1.943     0.000

   4   3p3/2 -3/2  -2  14      -2.38681064        -4285.575    -1.000
   4   3p3/2 -1/2  -2   4      -2.38618950        -1458.284    -0.312
   4   3p1/2 -1/2   1   5      -2.46232575        -7533.869     0.311
   4   3p3/2  1/2  -2   3      -2.38557838         1400.635     0.354
   4   3p1/2  1/2   1   3      -2.46293967         7591.957    -0.354
   4   3p3/2  3/2  -2   3      -2.38497680         4285.136     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      2.648
                                      (S)             2.659
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000205

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277147      -345274.052    -0.997
   5   1s1/2  1/2  -1   2    -109.40277356       345274.054     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206007       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206192        23346.383     1.000
                                                      0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293825        -3546.098    -1.000
   5   2p3/2 -1/2  -2   4      -3.97293892        -1181.971    -0.333
   5   2p1/2 -1/2   1   5      -4.00528371        -6008.976     0.333
   5   2p3/2  1/2  -2   2      -3.97293960         1182.095     0.333
   5   2p1/2  1/2   1   3      -4.00528303         6008.851    -0.333
   5   2p3/2  3/2  -2   2      -3.97294028         3546.099     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64120103     -1761354.303    -0.992
   6   1s1/2  1/2  -1   2    -355.64119935      1761354.311     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322853      -154129.096    -0.999
   6   2s1/2  1/2  -1   1     -38.15322863       154129.087     0.999
                                                     -0.009     0.000

   6   2p3/2 -3/2  -2  10     -31.28592926       -25846.071    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592904        -8615.368    -0.333
   6   2p1/2 -1/2   1   5     -31.70892169       -45067.380     0.332
   6   2p3/2  1/2  -2   7     -31.28592883         8615.345     0.333
   6   2p1/2  1/2   1   2     -31.70892191        45067.404    -0.332
   6   2p3/2  3/2  -2   1     -31.28592861        25846.069     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626935       -21246.352    -1.000
   6   3s1/2  1/2  -1   2      -3.38626691        21246.374     1.000
                                                      0.022    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300269        -2972.167    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300133         -990.794    -0.333
   6   3p1/2 -1/2   1   5      -1.70121531        -5196.945     0.333
   6   3p3/2  1/2  -2   2      -1.65299997          990.653     0.333
   6   3p1/2  1/2   1   2      -1.70121663         5197.078    -0.333
   6   3p3/2  3/2  -2   2      -1.65299860         2972.175     1.000
                                                     -0.000     0.000

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


          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    -392.04854473     -2023733.523    -0.991
   7   1s1/2  1/2  -1   1    -392.04854383      2023733.509     0.991
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -43.00422512      -180158.446    -0.998
   7   2s1/2  1/2  -1   3     -43.00437619       180157.606     0.998
                                                     -0.840     0.000

   7   2p3/2 -3/2  -2   9     -35.60825448       -30276.086    -0.998
   7   2p3/2 -1/2  -2   3     -35.60829390       -10090.083    -0.333
   7   2p1/2 -1/2   1   5     -36.12862325       -53015.172     0.332
   7   2p3/2  1/2  -2   3     -35.60833331        10093.927     0.333
   7   2p1/2  1/2   1   3     -36.12858467        53011.472    -0.332
   7   2p3/2  3/2  -2   2     -35.60837274        30275.943     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.94810499       -25406.357    -1.000
   7   3s1/2  1/2  -1   3      -3.94849494        25406.638     1.000
                                                      0.281    -0.000

   7   3p3/2 -3/2  -2  14      -2.02963363        -3603.694    -1.000
   7   3p3/2 -1/2  -2   4      -2.02975987        -1195.039    -0.339
   7   3p1/2 -1/2   1   5      -2.09141014        -6336.007     0.339
   7   3p3/2  1/2  -2   3      -2.02988662         1207.559     0.328
   7   3p1/2  1/2   1   3      -2.09128296         6323.419    -0.328
   7   3p3/2  3/2  -2   3      -2.03001391         3603.762     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.570
                                      (S)            -0.573
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000089

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21524086     -2312161.554    -0.990
   8   1s1/2  1/2  -1   2    -430.21524674      2312161.363     0.990
                                                     -0.191     0.000

   8   2s1/2 -1/2  -1   7     -48.05932545      -209113.312    -0.998
   8   2s1/2  1/2  -1   3     -48.06050324       209106.754     0.998
                                                     -6.559     0.000

   8   2p3/2 -3/2  -2   9     -40.11413090       -35187.312    -0.998
   8   2p3/2 -1/2  -2   3     -40.11443814       -11714.631    -0.334
   8   2p1/2 -1/2   1   5     -40.74834030       -61897.220     0.333
   8   2p3/2  1/2  -2   3     -40.11474568        11743.269     0.331
   8   2p1/2  1/2   1   3     -40.74803957        61869.707    -0.330
   8   2p3/2  3/2  -2   3     -40.11505350        35186.204     0.998
                                                      0.017     0.000

   8   3s1/2 -1/2  -1  11      -4.49696282       -29947.900    -1.000
   8   3s1/2  1/2  -1   3      -4.49972647        29950.749     1.000
                                                      2.849    -0.000

   8   3p3/2 -3/2  -2  14      -2.38951491        -4286.608    -1.000
   8   3p3/2 -1/2  -2   4      -2.39038947        -1388.911    -0.364
   8   3p1/2 -1/2   1   5      -2.46809164        -7606.968     0.364
   8   3p3/2  1/2  -2   4      -2.39128426         1473.360     0.302
   8   3p1/2  1/2   1   4      -2.46719274         7521.875    -0.301
   8   3p3/2  3/2  -2   3      -2.39220075         4287.252     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.884
                                      (S)            -3.901
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000277


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317756848
                  INT       -0.0317756848     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000151517
                  INT       -0.0000151517     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000004067
                  INT        0.0000004067     RAT   0.9999999998
 IT   2  charge   DNS       -0.0358721781
                  INT       -0.0358721781     RAT   1.0000000000
 IT   2  spin     DNS        0.0000125810
                  INT        0.0000125810     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000134621
                  INT       -0.0000134621     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139142716
                  INT       -0.0139142716     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004533461
                  INT       -0.0004533461     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000123500
                  INT        0.0000123500     RAT   1.0000000000
 IT   4  charge   DNS        0.0064017004
                  INT        0.0064017004     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008539018
                  INT       -0.0008539018     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000048529
                  INT        0.0000048529     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322306563
                  INT       -0.0322306563     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000106684
                  INT       -0.0000106684     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000758
                  INT       -0.0000000758     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443890183
                  INT       -0.0443890183     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000962987
                  INT       -0.0000962987     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000062108
                  INT        0.0000062108     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304573942
                  INT       -0.0304573942     RAT   1.0000000000
 IT   7  spin     DNS        0.0001906792
                  INT        0.0001906792     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000129060
                  INT       -0.0000129060     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100196328
                  INT       -0.0100196328     RAT   1.0000000000
 IT   8  spin     DNS        0.0010863861
                  INT        0.0010863861     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000306333
                  INT       -0.0000306333     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000017923
 <SCF>:     TOTDOSEF    33.2290537176  TOTDOSEFX   33.2290537176

 <CHRDNS>:  TOTNOS       9.0000017923  DQ           0.0000017923
 <CHRDNS>:  TOTDOS      33.2290537176  TOTDOSX     33.2290537176


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000179 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69801187


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.35 s     -0.00
  p    1.7312   1.5380    0.0005  -0.0001   0.00009 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0027   0.0002  -0.00031 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0007   0.0001  -0.00007  0.00000   -0.00
 sum   4.0081   2.9820    0.0038   0.0001  -0.00030 -0.00000    -0.36 v+c   -0.36
 E_band         1.28434637 [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    0.2140   0.5617   -0.0003  -0.0000   0.00000  0.00000    -0.29 s      0.09
  p    2.7862   0.6779   -0.0038   0.0001   0.00006 -0.00001    -0.01 ns    -0.00
  d   15.9160   2.5988   -0.0842  -0.0009   0.00372 -0.00007    -0.01 cor    0.09
  f    0.4069   0.0669    0.0006   0.0001  -0.00007  0.00000   -0.00
 sum  19.3231   3.9053   -0.0877  -0.0008   0.00371 -0.00007    -0.31 v+c   -0.22
 E_band         2.19887310 [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    0.2095   0.6039   -0.0002  -0.0001   0.00000  0.00000    -0.80 s      0.80
  p    2.6327   0.7423   -0.0029  -0.0001   0.00007 -0.00000    -0.00 ns    -0.00
  d   18.6750   3.5891   -0.0734  -0.0081   0.00204  0.00012     0.06 cor    0.80
  f    0.3911   0.0637    0.0006   0.0001  -0.00007  0.00000   -0.00
 sum  21.9083   4.9988   -0.0759  -0.0082   0.00205  0.00012    -0.75 v+c    0.05
 E_band         2.84807735 [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    0.2104   0.6355   -0.0001  -0.0003   0.00000  0.00000    -1.91 s      2.66
  p    2.5869   0.7805   -0.0021  -0.0004   0.00007 -0.00000     0.00 ns    -0.01
  d   19.1428   4.6023    0.0481  -0.0259  -0.00848  0.00025     0.20 cor    2.65
  f    0.3761   0.0608    0.0006   0.0001  -0.00007  0.00000   -0.00
 sum  22.3162   6.0791    0.0465  -0.0265  -0.00848  0.00025    -1.70 v+c    0.94
 E_band         3.49027323 [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    0.2243   1.0450    0.0005   0.0001  -0.00000 -0.00000     0.28 s      0.00
  p    1.6941   1.5403    0.0011  -0.0000  -0.00005  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0019  -0.0002   0.00023  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0006  -0.0001   0.00004 -0.00000    0.00
 sum   4.2297   3.0006   -0.0009  -0.0003   0.00022  0.00000     0.29 v+c    0.29
 E_band         1.27502219 [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    0.2362   0.5564    0.0007  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    2.5115   0.7053    0.0014  -0.0002  -0.00005  0.00000     0.01 ns    -0.00
  d   13.7570   2.5937    0.0507  -0.0001  -0.00225  0.00004     0.01 cor    0.02
  f    0.4087   0.0678   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  16.9135   3.9231    0.0522  -0.0005  -0.00225  0.00004    -0.01 v+c    0.01
 E_band         2.17647418 [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    0.2353   0.5977    0.0006   0.0001  -0.00000 -0.00000     0.41 s     -0.57
  p    2.3913   0.7663    0.0013  -0.0001  -0.00005  0.00000     0.00 ns     0.00
  d   18.0729   3.5867    0.0729   0.0055  -0.00186 -0.00011    -0.05 cor   -0.57
  f    0.3922   0.0647   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  21.0917   5.0153    0.0743   0.0054  -0.00187 -0.00011     0.37 v+c   -0.20
 E_band         2.82227439 [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    0.2392   0.6275    0.0006   0.0004  -0.00000 -0.00000     2.37 s     -3.90
  p    2.3663   0.8006    0.0005   0.0004  -0.00004 -0.00000    -0.01 ns     0.02
  d   20.9592   4.6061   -0.0026   0.0377   0.01423 -0.00045    -0.33 cor   -3.88
  f    0.3767   0.0618   -0.0005  -0.0001   0.00004 -0.00000    0.00
 sum  23.9414   6.0960   -0.0020   0.0384   0.01424 -0.00045     2.04 v+c   -1.85
 E_band         3.47089394 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2291   9.0000             0.0017           -0.00005
 E_band         4.89050000 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981991801432450     
 <SCF>:   QEL    21.905340001666506     
 <SCF>:   QEL    22.998847446035779     
 <SCF>:   QEL    24.079077843129642     
 <SCF>:   QEL    13.000621736234324     
 <SCF>:   QEL    21.923123971889673     
 <SCF>:   QEL    23.015335991531312     
 <SCF>:   QEL    24.095969158993494     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885146

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.5579D-05     B =  1.2774D-05
     rms-error for type  2:  V =  4.1597D-05     B =  1.1972D-05
     rms-error for type  3:  V =  7.8398D-06     B =  3.3654D-05
     rms-error for type  4:  V =  4.0426D-05     B =  9.9639D-05
     rms-error for type  5:  V =  3.8265D-05     B =  9.7643D-06
     rms-error for type  6:  V =  1.9124D-05     B =  2.4620D-05
     rms-error for type  7:  V =  1.0200D-05     B =  7.6521D-05
     rms-error for type  8:  V =  7.6085D-06     B =  2.0756D-04
     iter.  66     average:  V =  4.1597D-05     B =  2.0756D-04

     execution time for last iteration        11.072 sec


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


 *******************************************************************************
  66 ERR 0.416E-04 0.208E-03 EF  0.69801 -0.00000 D  33.229 M   0.0017  -0.0000
     ETOT      -3090.29885146    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393023     2     2    core     -
          Al     1  13   2  s  1/2      -6.754828     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631351     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142473     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698266
          Ti     2  22   2  p  3/2     -31.275268     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.039005     2     2    core     -
          V      3  23   2  s  1/2     -42.994466     2     4    core     -
          V      3  23   2  p  1/2     -36.118808
          V      3  23   2  p  3/2     -35.598516     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083719
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209000     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053972     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742228
          Cr     4  24   2  p  3/2     -40.108632     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641240     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153243     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708939
          Ti     6  22   2  p  3/2     -31.285946     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048592     2     2    core     -
          V      7  23   2  s  1/2     -43.004320     2     4    core     -
          V      7  23   2  p  1/2     -36.128627
          V      7  23   2  p  3/2     -35.608337     6    10    core     -
          V      7  23   3  s  1/2      -3.948301     2    12    core     -
          V      7  23   3  p  1/2      -2.091347
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215340     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059958     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748240
          Cr     8  24   2  p  3/2     -40.114642     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498349     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467625
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302452      -345272.579    -0.997
   1   1s1/2  1/2  -1   2    -109.39302221       345272.580     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482879       -23341.056    -1.000
   1   2s1/2  1/2  -1   2      -6.75482631        23341.054     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563584        -3544.824    -1.000
   1   2p3/2 -1/2  -2   4      -3.96563489        -1181.695    -0.333
   1   2p1/2 -1/2   1   5      -3.99796554        -6006.689     0.333
   1   2p3/2  1/2  -2   6      -3.96563395         1181.521     0.333
   1   2p1/2  1/2   1   2      -3.99796649         6006.863    -0.333
   1   2p3/2  3/2  -2   2      -3.96563300         3544.824     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    -355.63135060     -1761355.057    -0.992
   2   1s1/2  1/2  -1   1    -355.63135089      1761355.054     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14248049      -154129.547    -0.999
   2   2s1/2  1/2  -1   2     -38.14246606       154129.627     0.999
                                                      0.080    -0.000

   2   2p3/2 -3/2  -2  10     -31.27527411       -25846.305    -0.998
   2   2p3/2 -1/2  -2   3     -31.27527037        -8615.629    -0.333
   2   2p1/2 -1/2   1   5     -31.69826436       -45067.641     0.332
   2   2p3/2  1/2  -2   2     -31.27526662         8615.246     0.333
   2   2p1/2  1/2   1   2     -31.69826803        45068.010    -0.332
   2   2p3/2  3/2  -2   2     -31.27526288        25846.319     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37815069       -21231.869    -1.000
   2   3s1/2  1/2  -1   3      -3.37811003        21231.847     1.000
                                                     -0.022     0.000

   2   3p3/2 -3/2  -2  14      -1.64563258        -2968.840    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561944         -990.296    -0.333
   2   3p1/2 -1/2   1   5      -1.69375369        -5190.640     0.332
   2   3p3/2  1/2  -2   3      -1.64560630          988.931     0.334
   2   3p1/2  1/2   1   3      -1.69376687         5192.011    -0.334
   2   3p3/2  3/2  -2   3      -1.64559317         2968.834     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.056
  *********************************************************


          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    -392.03900508     -2023733.448    -0.991
   3   1s1/2  1/2  -1   1    -392.03900468      2023733.465     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.99453610      -180157.652    -0.998
   3   2s1/2  1/2  -1   3     -42.99439666       180158.421     0.998
                                                      0.769    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857055       -30276.020    -0.998
   3   2p3/2 -1/2  -2   3     -35.59853401       -10093.811    -0.333
   3   2p1/2 -1/2   1   5     -36.11878975       -53011.736     0.332
   3   2p3/2  1/2  -2   3     -35.59849747        10090.247     0.333
   3   2p1/2  1/2   1   3     -36.11882552        53015.168    -0.332
   3   2p3/2  3/2  -2   2     -35.59846093        30276.150     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94038337       -25395.562    -1.000
   3   3s1/2  1/2  -1   3      -3.94002202        25395.316     1.000
                                                     -0.246     0.000

   3   3p3/2 -3/2  -2  14      -2.02242875        -3601.071    -1.000
   3   3p3/2 -1/2  -2   4      -2.02231058        -1206.210    -0.328
   3   3p1/2 -1/2   1   5      -2.08366083        -6319.308     0.328
   3   3p3/2  1/2  -2   3      -2.02219287         1194.581     0.338
   3   3p1/2  1/2   1   3      -2.08377891         6330.995    -0.338
   3   3p3/2  3/2  -2   3      -2.02207560         3601.012     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.536
                                      (S)             0.539
  *********************************************************


          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    -430.20900130     -2312160.385    -0.990
   4   1s1/2  1/2  -1   2    -430.20899780      2312160.472     0.990
                                                      0.087    -0.000

   4   2s1/2 -1/2  -1   7     -48.05423491      -209108.177    -0.998
   4   2s1/2  1/2  -1   3     -48.05370968       209111.099     0.998
                                                      2.922    -0.000

   4   2p3/2 -3/2  -2   9     -40.10883801       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10870071       -11735.282    -0.332
   4   2p1/2 -1/2   1   5     -40.74216047       -61877.175     0.331
   4   2p3/2  1/2  -2   3     -40.10856347        11722.503     0.333
   4   2p1/2  1/2   1   3     -40.74229468        61889.454    -0.332
   4   2p3/2  3/2  -2   3     -40.10842629        35186.906     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49370098       -29944.070    -1.000
   4   3s1/2  1/2  -1   3      -4.49246946        29942.786     1.000
                                                     -1.284     0.000

   4   3p3/2 -3/2  -2  14      -2.38649417        -4285.509    -1.000
   4   3p3/2 -1/2  -2   4      -2.38609118        -1447.687    -0.319
   4   3p1/2 -1/2   1   5      -2.46242919        -7544.558     0.319
   4   3p3/2  1/2  -2   3      -2.38569242         1410.081     0.347
   4   3p1/2  1/2   1   3      -2.46282980         7582.454    -0.347
   4   3p3/2  3/2  -2   3      -2.38529776         4285.219     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.717
                                      (S)             1.725
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000132

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277669      -345274.062    -0.997
   5   1s1/2  1/2  -1   2    -109.40277820       345274.063     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206010       -23346.382    -1.000
   5   2s1/2  1/2  -1   2      -6.76206147        23346.384     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293835        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293887        -1181.985    -0.333
   5   2p1/2 -1/2   1   5      -4.00528350        -6008.962     0.333
   5   2p3/2  1/2  -2   2      -3.97293939         1182.081     0.333
   5   2p1/2  1/2   1   2      -4.00528298         6008.867    -0.333
   5   2p3/2  3/2  -2   2      -3.97293991         3546.099     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    -355.64124096     -1761354.339    -0.992
   6   1s1/2  1/2  -1   2    -355.64123980      1761354.344     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324112      -154129.151    -0.999
   6   2s1/2  1/2  -1   2     -38.15324421       154129.128     0.999
                                                     -0.023     0.000

   6   2p3/2 -3/2  -2  10     -31.28594492       -25846.083    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594557        -8615.327    -0.333
   6   2p1/2 -1/2   1   5     -31.70893928       -45067.442     0.332
   6   2p3/2  1/2  -2   2     -31.28594622         8615.393     0.333
   6   2p1/2  1/2   1   2     -31.70893865        45067.380    -0.332
   6   2p3/2  3/2  -2   2     -31.28594687        25846.079     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626458       -21246.362    -1.000
   6   3s1/2  1/2  -1   3      -3.38627199        21246.379     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299773        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299981         -990.616    -0.333
   6   3p1/2 -1/2   1   5      -1.70121724        -5197.125     0.333
   6   3p3/2  1/2  -2   3      -1.65300188          990.832     0.333
   6   3p1/2  1/2   1   3      -1.70121514         5196.903    -0.333
   6   3p3/2  3/2  -2   3      -1.65300396         2972.175     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:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04859213     -2023733.559    -0.991
   7   1s1/2  1/2  -1   1    -392.04859152      2023733.549     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.00426603      -180158.386    -0.998
   7   2s1/2  1/2  -1   3     -43.00437474       180157.781     0.998
                                                     -0.605     0.000

   7   2p3/2 -3/2  -2   9     -35.60829399       -30276.079    -0.998
   7   2p3/2 -1/2  -2   3     -35.60832236       -10090.626    -0.333
   7   2p1/2 -1/2   1   5     -36.12864102       -53014.676     0.332
   7   2p3/2  1/2  -2   3     -35.60835073        10093.393     0.333
   7   2p1/2  1/2   1   3     -36.12861326        53012.013    -0.332
   7   2p3/2  3/2  -2   2     -35.60837911        30275.976     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94816087       -25406.413    -1.000
   7   3s1/2  1/2  -1   3      -3.94844164        25406.615     1.000
                                                      0.202    -0.000

   7   3p3/2 -3/2  -2  14      -2.02968803        -3603.706    -1.000
   7   3p3/2 -1/2  -2   3      -2.02977905        -1196.764    -0.337
   7   3p1/2 -1/2   1   5      -2.09139335        -6334.278     0.337
   7   3p3/2  1/2  -2   3      -2.02987033         1205.781     0.329
   7   3p1/2  1/2   1   3      -2.09130176         6325.213    -0.329
   7   3p3/2  3/2  -2   3      -2.02996189         3603.755     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.411
                                      (S)            -0.413
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000065

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21533796     -2312161.593    -0.990
   8   1s1/2  1/2  -1   2    -430.21534158      2312161.471     0.990
                                                     -0.122     0.000

   8   2s1/2 -1/2  -1   7     -48.05958077      -209112.248    -0.998
   8   2s1/2  1/2  -1   3     -48.06033441       209108.051     0.998
                                                     -4.197     0.000

   8   2p3/2 -3/2  -2   9     -40.11434662       -35187.138    -0.998
   8   2p3/2 -1/2  -2   3     -40.11454326       -11719.779    -0.333
   8   2p1/2 -1/2   1   5     -40.74833606       -61892.328     0.332
   8   2p3/2  1/2  -2   3     -40.11474003        11738.102     0.332
   8   2p1/2  1/2   1   3     -40.74814365        61874.725    -0.331
   8   2p3/2  3/2  -2   3     -40.11493691        35186.429     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.49746410       -29948.464    -1.000
   8   3s1/2  1/2  -1   3      -4.49923399        29950.273     1.000
                                                      1.809    -0.000

   8   3p3/2 -3/2  -2  14      -2.39000159        -4286.734    -1.000
   8   3p3/2 -1/2  -2   4      -2.39056656        -1402.826    -0.353
   8   3p1/2 -1/2   1   5      -2.46792200        -7592.954     0.353
   8   3p3/2  1/2  -2   3      -2.39113993         1456.906     0.313
   8   3p1/2  1/2   1   3      -2.46734602         7538.465    -0.313
   8   3p3/2  3/2  -2   3      -2.39172210         4287.143     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -2.498
                                      (S)            -2.509
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000179


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757716
                  INT       -0.0317757716     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000098869
                  INT       -0.0000098869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002767
                  INT        0.0000002767     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358699980
                  INT       -0.0358699980     RAT   1.0000000000
 IT   2  spin     DNS        0.0000119737
                  INT        0.0000119737     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000088058
                  INT       -0.0000088058     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139139398
                  INT       -0.0139139398     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002954718
                  INT       -0.0002954718     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000081825
                  INT        0.0000081825     RAT   1.0000000000
 IT   4  charge   DNS        0.0064034650
                  INT        0.0064034650     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005551602
                  INT       -0.0005551602     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000032385
                  INT        0.0000032385     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305733
                  INT       -0.0322305733     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000067724
                  INT       -0.0000067724     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000508
                  INT       -0.0000000508     RAT   1.0000000008
 IT   6  charge   DNS       -0.0443882339
                  INT       -0.0443882339     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000617677
                  INT       -0.0000617677     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040700
                  INT        0.0000040700     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304579118
                  INT       -0.0304579118     RAT   1.0000000000
 IT   7  spin     DNS        0.0001299425
                  INT        0.0001299425     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000086520
                  INT       -0.0000086520     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100200479
                  INT       -0.0100200479     RAT   1.0000000000
 IT   8  spin     DNS        0.0007000615
                  INT        0.0007000615     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000197457
                  INT       -0.0000197457     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000047540
 <SCF>:     TOTDOSEF    33.2291679469  TOTDOSEFX   33.2291679469

 <CHRDNS>:  TOTNOS       9.0000047540  DQ           0.0000047540
 <CHRDNS>:  TOTDOS      33.2291679469  TOTDOSX     33.2291679469


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000475 els.
 E_F CORRECTION     -0.00000014
 NEW FERMI ENERGY    0.69801172


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.23 s     -0.00
  p    1.7311   1.5380    0.0002  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0018   0.0001  -0.00020 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0004   0.0001  -0.00005  0.00000   -0.00
 sum   4.0081   2.9820    0.0024   0.0001  -0.00019 -0.00000    -0.23 v+c   -0.23
 E_band         1.28434598 [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    0.2140   0.5617   -0.0002  -0.0000   0.00000  0.00000    -0.18 s      0.06
  p    2.7861   0.6779   -0.0025   0.0000   0.00004 -0.00000    -0.01 ns    -0.00
  d   15.9157   2.5988   -0.0549  -0.0006   0.00240 -0.00004    -0.01 cor    0.06
  f    0.4069   0.0669    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  19.3228   3.9053   -0.0572  -0.0005   0.00239 -0.00005    -0.19 v+c   -0.14
 E_band         2.19887232 [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    0.2095   0.6039   -0.0001  -0.0001   0.00000  0.00000    -0.53 s      0.54
  p    2.6327   0.7423   -0.0019  -0.0001   0.00004 -0.00000    -0.00 ns    -0.00
  d   18.6747   3.5891   -0.0481  -0.0054   0.00128  0.00008     0.04 cor    0.54
  f    0.3911   0.0637    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  21.9079   4.9988   -0.0497  -0.0054   0.00128  0.00008    -0.50 v+c    0.04
 E_band         2.84807551 [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    0.2104   0.6355   -0.0001  -0.0002   0.00000  0.00000    -1.23 s      1.72
  p    2.5868   0.7805   -0.0014  -0.0002   0.00004 -0.00000     0.00 ns    -0.01
  d   19.1433   4.6023    0.0305  -0.0168  -0.00555  0.00016     0.13 cor    1.72
  f    0.3761   0.0608    0.0004   0.0001  -0.00004  0.00000   -0.00
 sum  22.3166   6.0791    0.0294  -0.0172  -0.00555  0.00016    -1.10 v+c    0.62
 E_band         3.49027792 [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    0.2243   1.0450    0.0003   0.0001  -0.00000 -0.00000     0.18 s      0.00
  p    1.6941   1.5403    0.0007   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0013  -0.0002   0.00015  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum   4.2296   3.0006   -0.0006  -0.0002   0.00014  0.00000     0.19 v+c    0.19
 E_band         1.27502218 [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    0.2362   0.5564    0.0004  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    2.5115   0.7053    0.0009  -0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d   13.7568   2.5937    0.0331  -0.0000  -0.00147  0.00002     0.01 cor   -0.00
  f    0.4087   0.0678   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  16.9133   3.9231    0.0341  -0.0002  -0.00147  0.00003     0.00 v+c    0.00
 E_band         2.17647364 [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    0.2353   0.5977    0.0004   0.0000  -0.00000 -0.00000     0.29 s     -0.41
  p    2.3913   0.7663    0.0008  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.0727   3.5866    0.0477   0.0039  -0.00118 -0.00008    -0.03 cor   -0.41
  f    0.3922   0.0647   -0.0004  -0.0001   0.00003 -0.00000    0.00
 sum  21.0914   5.0153    0.0485   0.0038  -0.00119 -0.00007     0.26 v+c   -0.15
 E_band         2.82227360 [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    0.2392   0.6275    0.0004   0.0003  -0.00000 -0.00000     1.53 s     -2.51
  p    2.3663   0.8006    0.0003   0.0003  -0.00002 -0.00000    -0.00 ns     0.01
  d   20.9606   4.6061   -0.0011   0.0242   0.00910 -0.00029    -0.21 cor   -2.50
  f    0.3767   0.0618   -0.0003  -0.0001   0.00003 -0.00000    0.00
 sum  23.9427   6.0960   -0.0007   0.0247   0.00911 -0.00029     1.32 v+c   -1.18
 E_band         3.47091221 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0011           -0.00003
 E_band         4.89050456 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981990697769406     
 <SCF>:   QEL    21.905337081623962     
 <SCF>:   QEL    22.998844896966492     
 <SCF>:   QEL    24.079074772185859     
 <SCF>:   QEL    13.000620994872804     
 <SCF>:   QEL    21.923122853632130     
 <SCF>:   QEL    23.015335976640852     
 <SCF>:   QEL    24.095980601471773     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99884  -0.00116  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09598   0.09598  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885157

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.4818D-05     B =  2.4067D-05
     rms-error for type  2:  V =  5.7500D-05     B =  1.0260D-05
     rms-error for type  3:  V =  9.5913D-06     B =  3.5267D-05
     rms-error for type  4:  V =  1.8646D-05     B =  4.9898D-05
     rms-error for type  5:  V =  2.1209D-05     B =  8.3569D-06
     rms-error for type  6:  V =  4.8304D-05     B =  1.1841D-05
     rms-error for type  7:  V =  1.2733D-05     B =  7.8348D-05
     rms-error for type  8:  V =  8.2580D-05     B =  1.6138D-04
     iter.  67     average:  V =  8.2580D-05     B =  1.6138D-04

     execution time for last iteration        11.132 sec


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


 *******************************************************************************
  67 ERR 0.826E-04 0.161E-03 EF  0.69801 -0.00000 D  33.229 M   0.0011  -0.0000
     ETOT      -3090.29885157    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393027     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631366     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142479     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698273
          Ti     2  22   2  p  3/2     -31.275275     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.039027     2     2    core     -
          V      3  23   2  s  1/2     -42.994477     2     4    core     -
          V      3  23   2  p  1/2     -36.118820
          V      3  23   2  p  3/2     -35.598528     6    10    core     -
          V      3  23   3  s  1/2      -3.940204     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209043     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053993     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742252
          Cr     4  24   2  p  3/2     -40.108656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493087     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462627
          Cr     4  24   3  p  3/2      -2.385897     6    18    core     -

          Al     5  13   1  s  1/2    -109.402783     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005285
          Al     5  13   2  p  3/2      -3.972941     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641257     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153249     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708947
          Ti     6  22   2  p  3/2     -31.285954     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386269     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701217
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048615     2     2    core     -
          V      7  23   2  s  1/2     -43.004331     2     4    core     -
          V      7  23   2  p  1/2     -36.128639
          V      7  23   2  p  3/2     -35.608349     6    10    core     -
          V      7  23   3  s  1/2      -3.948303     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215383     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059979     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748264
          Cr     8  24   2  p  3/2     -40.114665     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498351     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467627
          Cr     8  24   3  p  3/2      -2.390864     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302821      -345272.586    -0.997
   1   1s1/2  1/2  -1   2    -109.39302664       345272.586     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482815       -23341.057    -1.000
   1   2s1/2  1/2  -1   2      -6.75482649        23341.055     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96563523        -3544.824    -1.000
   1   2p3/2 -1/2  -2   4      -3.96563460        -1181.665    -0.333
   1   2p1/2 -1/2   1   5      -3.99796558        -6006.719     0.333
   1   2p3/2  1/2  -2   6      -3.96563398         1181.551     0.333
   1   2p1/2  1/2   1   2      -3.99796621         6006.834    -0.333
   1   2p3/2  3/2  -2   2      -3.96563336         3544.824     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    -355.63136622     -1761355.069    -0.992
   2   1s1/2  1/2  -1   1    -355.63136650      1761355.067     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14248409      -154129.578    -0.999
   2   2s1/2  1/2  -1   2     -38.14247423       154129.634     0.999
                                                      0.055    -0.000

   2   2p3/2 -3/2  -2  10     -31.27527929       -25846.312    -0.998
   2   2p3/2 -1/2  -2   3     -31.27527674        -8615.569    -0.333
   2   2p1/2 -1/2   1   5     -31.69827201       -45067.707     0.332
   2   2p3/2  1/2  -2   7     -31.27527420         8615.309     0.333
   2   2p1/2  1/2   1   2     -31.69827450        45067.958    -0.332
   2   2p3/2  3/2  -2   2     -31.27527166        25846.321     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37814422       -21231.869    -1.000
   2   3s1/2  1/2  -1   3      -3.37811658        21231.853     1.000
                                                     -0.016     0.000

   2   3p3/2 -3/2  -2  14      -1.64562632        -2968.840    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561741         -990.076    -0.333
   2   3p1/2 -1/2   1   5      -1.69375590        -5190.862     0.333
   2   3p3/2  1/2  -2   3      -1.64560850          989.150     0.334
   2   3p1/2  1/2   1   3      -1.69376484         5191.792    -0.334
   2   3p3/2  3/2  -2   3      -1.64559960         2968.835     1.000
                                                     -0.000     0.000

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


          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    -392.03902718     -2023733.465    -0.991
   3   1s1/2  1/2  -1   1    -392.03902696      2023733.478     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.99453153      -180157.762    -0.998
   3   2s1/2  1/2  -1   3     -42.99442308       180158.361     0.998
                                                      0.599    -0.000

   3   2p3/2 -3/2  -2   9     -35.59857062       -30276.040    -0.998
   3   2p3/2 -1/2  -2   3     -35.59854221       -10093.416    -0.333
   3   2p1/2 -1/2   1   5     -36.11880611       -53012.128     0.332
   3   2p3/2  1/2  -2   3     -35.59851381        10090.645     0.333
   3   2p1/2  1/2   1   3     -36.11883392        53014.795    -0.332
   3   2p3/2  3/2  -2   2     -35.59848541        30276.141     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94034434       -25395.547    -1.000
   3   3s1/2  1/2  -1   3      -3.94006334        25395.354     1.000
                                                     -0.193     0.000

   3   3p3/2 -3/2  -2  14      -2.02239046        -3601.067    -1.000
   3   3p3/2 -1/2  -2   4      -2.02229866        -1204.898    -0.329
   3   3p1/2 -1/2   1   5      -2.08367482        -6320.632     0.329
   3   3p3/2  1/2  -2   3      -2.02220714         1195.857     0.337
   3   3p1/2  1/2   1   3      -2.08376663         6329.718    -0.337
   3   3p3/2  3/2  -2   3      -2.02211589         3601.021     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.416
                                      (S)             0.419
  *********************************************************


          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    -430.20904394     -2312160.425    -0.990
   4   1s1/2  1/2  -1   2    -430.20904125      2312160.491     0.990
                                                      0.065    -0.000

   4   2s1/2 -1/2  -1   7     -48.05418925      -209108.601    -0.998
   4   2s1/2  1/2  -1   3     -48.05379757       209110.780     0.998
                                                      2.179    -0.000

   4   2p3/2 -3/2  -2   9     -40.10880952       -35186.487    -0.998
   4   2p3/2 -1/2  -2   3     -40.10870713       -11733.659    -0.332
   4   2p1/2 -1/2   1   5     -40.74220156       -61878.758     0.331
   4   2p3/2  1/2  -2   3     -40.10860478        11724.128     0.333
   4   2p1/2  1/2   1   3     -40.74230166        61887.916    -0.332
   4   2p3/2  3/2  -2   3     -40.10850245        35186.854     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49354559       -29943.935    -1.000
   4   3s1/2  1/2  -1   3      -4.49262827        29942.969     1.000
                                                     -0.967     0.000

   4   3p3/2 -3/2  -2  14      -2.38634284        -4285.478    -1.000
   4   3p3/2 -1/2  -2   4      -2.38604357        -1442.695    -0.323
   4   3p1/2 -1/2   1   5      -2.46248002        -7549.596     0.323
   4   3p3/2  1/2  -2   3      -2.38574663         1414.694     0.343
   4   3p1/2  1/2   1   3      -2.46277834         7577.815    -0.343
   4   3p3/2  3/2  -2   3      -2.38545198         4285.260     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.272
                                      (S)             1.277
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000098

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278229      -345274.068    -0.997
   5   1s1/2  1/2  -1   2    -109.40278354       345274.069     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206178       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206295        23346.384     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97294010        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294055        -1181.992    -0.333
   5   2p1/2 -1/2   1   5      -4.00528511        -6008.956     0.333
   5   2p3/2  1/2  -2   6      -3.97294100         1182.074     0.333
   5   2p1/2  1/2   1   2      -4.00528466         6008.874    -0.333
   5   2p3/2  3/2  -2   2      -3.97294145         3546.099     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    -355.64125788     -1761354.354    -0.992
   6   1s1/2  1/2  -1   2    -355.64125697      1761354.358     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324661      -154129.176    -0.999
   6   2s1/2  1/2  -1   2     -38.15325162       154129.143     0.999
                                                     -0.032     0.000

   6   2p3/2 -3/2  -2  10     -31.28595173       -25846.088    -0.998
   6   2p3/2 -1/2  -2   3     -31.28595292        -8615.301    -0.333
   6   2p1/2 -1/2   1   5     -31.70894725       -45067.477     0.332
   6   2p3/2  1/2  -2   6     -31.28595411         8615.423     0.333
   6   2p1/2  1/2   1   2     -31.70894609        45067.361    -0.332
   6   2p3/2  3/2  -2   2     -31.28595531        25846.083     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626206       -21246.365    -1.000
   6   3s1/2  1/2  -1   3      -3.38627569        21246.380     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299512        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299935         -990.505    -0.333
   6   3p1/2 -1/2   1   5      -1.70121893        -5197.236     0.333
   6   3p3/2  1/2  -2   3      -1.65300357          990.944     0.333
   6   3p1/2  1/2   1   3      -1.70121468         5196.793    -0.333
   6   3p3/2  3/2  -2   3      -1.65300779         2972.175     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:  0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04861488     -2023733.574    -0.991
   7   1s1/2  1/2  -1   1    -392.04861442      2023733.566     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.00428897      -180158.344    -0.998
   7   2s1/2  1/2  -1   3     -43.00437341       180157.875     0.998
                                                     -0.470     0.000

   7   2p3/2 -3/2  -2   9     -35.60831571       -30276.073    -0.998
   7   2p3/2 -1/2  -2   3     -35.60833775       -10090.937    -0.333
   7   2p1/2 -1/2   1   5     -36.12865026       -53014.389     0.332
   7   2p3/2  1/2  -2   3     -35.60835979        10093.086     0.333
   7   2p1/2  1/2   1   3     -36.12862868        53012.321    -0.332
   7   2p3/2  3/2  -2   2     -35.60838183        30275.993     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94819344       -25406.446    -1.000
   7   3s1/2  1/2  -1   3      -3.94841159        25406.603     1.000
                                                      0.157    -0.000

   7   3p3/2 -3/2  -2  14      -2.02971968        -3603.714    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979046        -1197.759    -0.336
   7   3p1/2 -1/2   1   5      -2.09138419        -6333.283     0.336
   7   3p3/2  1/2  -2   3      -2.02986139         1204.765     0.330
   7   3p1/2  1/2   1   3      -2.09131302         6326.239    -0.330
   7   3p3/2  3/2  -2   3      -2.02993249         3603.752     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.320
                                      (S)            -0.321
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000051

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21538181     -2312161.606    -0.990
   8   1s1/2  1/2  -1   2    -430.21538433      2312161.519     0.990
                                                     -0.088     0.000

   8   2s1/2 -1/2  -1   7     -48.05970457      -209111.727    -0.998
   8   2s1/2  1/2  -1   3     -48.06025255       209108.676     0.998
                                                     -3.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11445090       -35187.053    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459389       -11722.278    -0.333
   8   2p1/2 -1/2   1   5     -40.74833368       -61889.951     0.332
   8   2p3/2  1/2  -2   3     -40.11473694        11735.599     0.332
   8   2p1/2  1/2   1   3     -40.74819379        61877.154    -0.331
   8   2p3/2  3/2  -2   3     -40.11488006        35186.538     0.998
                                                      0.008     0.000

   8   3s1/2 -1/2  -1  11      -4.49770715       -29948.738    -1.000
   8   3s1/2  1/2  -1   3      -4.49899510        29950.045     1.000
                                                      1.307    -0.000

   8   3p3/2 -3/2  -2  14      -2.39023752        -4286.795    -1.000
   8   3p3/2 -1/2  -2   4      -2.39065043        -1409.771    -0.348
   8   3p1/2 -1/2   1   5      -2.46784152        -7585.961     0.347
   8   3p3/2  1/2  -2   3      -2.39106781         1449.130     0.319
   8   3p1/2  1/2   1   3      -2.46742225         7546.307    -0.318
   8   3p3/2  3/2  -2   3      -2.39148983         4287.091     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.825
                                      (S)            -1.833
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000131


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757975
                  INT       -0.0317757975     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000072389
                  INT       -0.0000072389     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002079
                  INT        0.0000002079     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358690540
                  INT       -0.0358690540     RAT   1.0000000000
 IT   2  spin     DNS        0.0000115230
                  INT        0.0000115230     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000064944
                  INT       -0.0000064944     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136800
                  INT       -0.0139136800     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002196113
                  INT       -0.0002196113     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000062571
                  INT        0.0000062571     RAT   1.0000000000
 IT   4  charge   DNS        0.0064040801
                  INT        0.0064040801     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004101311
                  INT       -0.0004101311     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000024827
                  INT        0.0000024827     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305469
                  INT       -0.0322305469     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000048424
                  INT       -0.0000048424     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000416
                  INT       -0.0000000416     RAT   0.9999999986
 IT   6  charge   DNS       -0.0443878286
                  INT       -0.0443878286     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000445630
                  INT       -0.0000445630     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000030489
                  INT        0.0000030489     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304580514
                  INT       -0.0304580514     RAT   1.0000000000
 IT   7  spin     DNS        0.0000991226
                  INT        0.0000991226     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000064354
                  INT       -0.0000064354     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100203360
                  INT       -0.0100203360     RAT   1.0000000000
 IT   8  spin     DNS        0.0005138442
                  INT        0.0005138442     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000144241
                  INT       -0.0000144241     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000100364
 <SCF>:     TOTDOSEF    33.2292000651  TOTDOSEFX   33.2292000651

 <CHRDNS>:  TOTNOS       9.0000100364  DQ           0.0000100364
 <CHRDNS>:  TOTDOS      33.2292000651  TOTDOSX     33.2292000651


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001004 els.
 E_F CORRECTION     -0.00000030
 NEW FERMI ENERGY    0.69801142


  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    0.1756   1.0498   -0.0000  -0.0001   0.00000  0.00000    -0.17 s     -0.00
  p    1.7311   1.5380    0.0002  -0.0001   0.00004 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0013   0.0001  -0.00015 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum   4.0081   2.9820    0.0018   0.0000  -0.00014 -0.00000    -0.17 v+c   -0.17
 E_band         1.28434501 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.13 s      0.04
  p    2.7861   0.6779   -0.0018   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0405  -0.0004   0.00176 -0.00003    -0.01 cor    0.04
  f    0.4069   0.0669    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum  19.3227   3.9053   -0.0422  -0.0003   0.00176 -0.00003    -0.14 v+c   -0.10
 E_band         2.19887271 [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    0.2095   0.6039   -0.0001  -0.0001   0.00000  0.00000    -0.40 s      0.42
  p    2.6327   0.7423   -0.0014  -0.0001   0.00003 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0355  -0.0041   0.00089  0.00006     0.03 cor    0.42
  f    0.3911   0.0637    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum  21.9078   4.9988   -0.0367  -0.0041   0.00089  0.00006    -0.38 v+c    0.04
 E_band         2.84807518 [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    0.2104   0.6355   -0.0001  -0.0002   0.00000  0.00000    -0.91 s      1.28
  p    2.5868   0.7805   -0.0010  -0.0002   0.00003 -0.00000     0.00 ns    -0.01
  d   19.1434   4.6023    0.0223  -0.0125  -0.00414  0.00012     0.10 cor    1.27
  f    0.3761   0.0608    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum  22.3168   6.0791    0.0215  -0.0128  -0.00414  0.00012    -0.81 v+c    0.47
 E_band         3.49027726 [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    0.2243   1.0450    0.0003   0.0000  -0.00000 -0.00000     0.14 s      0.00
  p    1.6941   1.5403    0.0005   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0009  -0.0001   0.00011  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum   4.2296   3.0006   -0.0005  -0.0001   0.00011  0.00000     0.14 v+c    0.14
 E_band         1.27502216 [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    0.2362   0.5564    0.0003  -0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0007  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0248   0.0000  -0.00109  0.00002     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0003  -0.0001   0.00002 -0.00000    0.00
 sum  16.9132   3.9231    0.0256  -0.0001  -0.00109  0.00002     0.01 v+c   -0.00
 E_band         2.17647492 [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    0.2353   0.5977    0.0003   0.0000  -0.00000 -0.00000     0.23 s     -0.32
  p    2.3913   0.7663    0.0006  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.0726   3.5866    0.0355   0.0030  -0.00087 -0.00006    -0.03 cor   -0.32
  f    0.3922   0.0647   -0.0003  -0.0000   0.00002 -0.00000    0.00
 sum  21.0913   5.0153    0.0362   0.0029  -0.00087 -0.00006     0.21 v+c   -0.11
 E_band         2.82227300 [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    0.2392   0.6275    0.0003   0.0002  -0.00000 -0.00000     1.12 s     -1.83
  p    2.3663   0.8006    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   20.9610   4.6061   -0.0003   0.0177   0.00662 -0.00021    -0.15 cor   -1.82
  f    0.3767   0.0618   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.9432   6.0960    0.0000   0.0180   0.00662 -0.00021     0.97 v+c   -0.86
 E_band         3.47091328 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0008           -0.00002
 E_band         4.89050457 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981989598877544     
 <SCF>:   QEL    21.905339028064979     
 <SCF>:   QEL    22.998846052691562     
 <SCF>:   QEL    24.079070855399497     
 <SCF>:   QEL    13.000623329488119     
 <SCF>:   QEL    21.923126531508423     
 <SCF>:   QEL    23.015336563927768     
 <SCF>:   QEL    24.095976511864020     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09598   0.09598  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885160

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.3943D-05     B =  2.9542D-05
     rms-error for type  2:  V =  1.9831D-05     B =  1.1891D-05
     rms-error for type  3:  V =  1.8910D-05     B =  4.1021D-05
     rms-error for type  4:  V =  4.6993D-05     B =  4.8253D-05
     rms-error for type  5:  V =  3.5024D-05     B =  1.4122D-05
     rms-error for type  6:  V =  1.0484D-05     B =  3.0697D-05
     rms-error for type  7:  V =  1.3800D-05     B =  6.8090D-05
     rms-error for type  8:  V =  1.1975D-05     B =  1.3634D-04
     iter.  68     average:  V =  4.6993D-05     B =  1.3634D-04

     execution time for last iteration        11.097 sec


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


 *******************************************************************************
  68 ERR 0.470E-04 0.136E-03 EF  0.69801 -0.00000 D  33.229 M   0.0008  -0.0000
     ETOT      -3090.29885160    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393028     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631368     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142479     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698274
          Ti     2  22   2  p  3/2     -31.275276     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645613     6    18    core     -

          V      3  23   1  s  1/2    -392.039030     2     2    core     -
          V      3  23   2  s  1/2     -42.994479     2     4    core     -
          V      3  23   2  p  1/2     -36.118822
          V      3  23   2  p  3/2     -35.598530     6    10    core     -
          V      3  23   3  s  1/2      -3.940204     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209050     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053997     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742256
          Cr     4  24   2  p  3/2     -40.108660     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493087     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462627
          Cr     4  24   3  p  3/2      -2.385897     6    18    core     -

          Al     5  13   1  s  1/2    -109.402784     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005285
          Al     5  13   2  p  3/2      -3.972941     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641260     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153249     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708947
          Ti     6  22   2  p  3/2     -31.285954     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386269     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701217
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048618     2     2    core     -
          V      7  23   2  s  1/2     -43.004333     2     4    core     -
          V      7  23   2  p  1/2     -36.128641
          V      7  23   2  p  3/2     -35.608351     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215390     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059982     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748268
          Cr     8  24   2  p  3/2     -40.114669     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498351     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467627
          Cr     8  24   3  p  3/2      -2.390864     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302864      -345272.588    -0.997
   1   1s1/2  1/2  -1   2    -109.39302739       345272.588     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482759       -23341.057    -1.000
   1   2s1/2  1/2  -1   2      -6.75482629        23341.055     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96563464        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563416        -1181.652    -0.333
   1   2p1/2 -1/2   1   5      -3.99796528        -6006.732     0.333
   1   2p3/2  1/2  -2   6      -3.96563368         1181.564     0.333
   1   2p1/2  1/2   1   2      -3.99796577         6006.821    -0.333
   1   2p3/2  3/2  -2   2      -3.96563320         3544.824     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    -355.63136768     -1761355.071    -0.992
   2   1s1/2  1/2  -1   1    -355.63136795      1761355.069     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14248315      -154129.587    -0.999
   2   2s1/2  1/2  -1   2     -38.14247538       154129.631     0.999
                                                      0.044    -0.000

   2   2p3/2 -3/2  -2  10     -31.27527872       -25846.313    -0.998
   2   2p3/2 -1/2  -2   3     -31.27527673        -8615.541    -0.333
   2   2p1/2 -1/2   1   5     -31.69827254       -45067.735     0.332
   2   2p3/2  1/2  -2   7     -31.27527473         8615.337     0.333
   2   2p1/2  1/2   1   2     -31.69827450        45067.932    -0.332
   2   2p3/2  3/2  -2   2     -31.27527274        25846.321     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37814086       -21231.866    -1.000
   2   3s1/2  1/2  -1   3      -3.37811916        21231.853     1.000
                                                     -0.013     0.000

   2   3p3/2 -3/2  -2  14      -1.64562309        -2968.839    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561611         -989.975    -0.333
   2   3p1/2 -1/2   1   5      -1.69375653        -5190.962     0.333
   2   3p3/2  1/2  -2   3      -1.64560913          989.250     0.334
   2   3p1/2  1/2   1   3      -1.69376353         5191.691    -0.333
   2   3p3/2  3/2  -2   3      -1.64560216         2968.835     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.029
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03903052     -2023733.468    -0.991
   3   1s1/2  1/2  -1   1    -392.03903037      2023733.479     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99452552      -180157.808    -0.998
   3   2s1/2  1/2  -1   3     -42.99443218       180158.323     0.998
                                                      0.516    -0.000

   3   2p3/2 -3/2  -2   9     -35.59856644       -30276.048    -0.998
   3   2p3/2 -1/2  -2   3     -35.59854200       -10093.222    -0.333
   3   2p1/2 -1/2   1   5     -36.11880983       -53012.316     0.332
   3   2p3/2  1/2  -2   3     -35.59851756        10090.839     0.333
   3   2p1/2  1/2   1   3     -36.11883375        53014.611    -0.332
   3   2p3/2  3/2  -2   2     -35.59849312        30276.135     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94032465       -25395.535    -1.000
   3   3s1/2  1/2  -1   3      -3.94008285        25395.368     1.000
                                                     -0.166     0.000

   3   3p3/2 -3/2  -2  14      -2.02237120        -3601.064    -1.000
   3   3p3/2 -1/2  -2   4      -2.02229225        -1204.260    -0.330
   3   3p1/2 -1/2   1   5      -2.08368106        -6321.274     0.330
   3   3p3/2  1/2  -2   3      -2.02221350         1196.480     0.337
   3   3p1/2  1/2   1   3      -2.08376006         6329.092    -0.336
   3   3p3/2  3/2  -2   3      -2.02213495         3601.024     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.358
                                      (S)             0.360
  *********************************************************


          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    -430.20905114     -2312160.435    -0.990
   4   1s1/2  1/2  -1   2    -430.20904885      2312160.490     0.990
                                                      0.055    -0.000

   4   2s1/2 -1/2  -1   7     -48.05416122      -209108.786    -0.998
   4   2s1/2  1/2  -1   3     -48.05383272       209110.613     0.998
                                                      1.827    -0.000

   4   2p3/2 -3/2  -2   9     -40.10878881       -35186.518    -0.998
   4   2p3/2 -1/2  -2   3     -40.10870294       -11732.890    -0.332
   4   2p1/2 -1/2   1   5     -40.74221372       -61879.501     0.331
   4   2p3/2  1/2  -2   3     -40.10861709        11724.896     0.333
   4   2p1/2  1/2   1   3     -40.74229767        61887.182    -0.332
   4   2p3/2  3/2  -2   3     -40.10853126        35186.827     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49347130       -29943.863    -1.000
   4   3s1/2  1/2  -1   3      -4.49270254        29943.048     1.000
                                                     -0.816     0.000

   4   3p3/2 -3/2  -2  14      -2.38627058        -4285.462    -1.000
   4   3p3/2 -1/2  -2   4      -2.38602015        -1440.354    -0.324
   4   3p1/2 -1/2   1   5      -2.46250349        -7551.956     0.324
   4   3p3/2  1/2  -2   3      -2.38577136         1416.893     0.342
   4   3p1/2  1/2   1   3      -2.46275345         7575.600    -0.342
   4   3p3/2  3/2  -2   3      -2.38552417         4285.278     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.062
                                      (S)             1.067
  *********************************************************


          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    -109.40278306      -345274.070    -0.997
   5   1s1/2  1/2  -1   2    -109.40278416       345274.071     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206158       -23346.384    -1.000
   5   2s1/2  1/2  -1   2      -6.76206264        23346.384     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293991        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294032        -1181.995    -0.333
   5   2p1/2 -1/2   1   5      -4.00528485        -6008.953     0.333
   5   2p3/2  1/2  -2   6      -3.97294073         1182.071     0.333
   5   2p1/2  1/2   1   2      -4.00528444         6008.878    -0.333
   5   2p3/2  3/2  -2   2      -3.97294114         3546.099     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    -355.64126002     -1761354.357    -0.992
   6   1s1/2  1/2  -1   1    -355.64125923      1761354.360     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324667      -154129.181    -0.999
   6   2s1/2  1/2  -1   2     -38.15325231       154129.145     0.999
                                                     -0.035     0.000

   6   2p3/2 -3/2  -2  10     -31.28595203       -25846.089    -0.998
   6   2p3/2 -1/2  -2   3     -31.28595340        -8615.292    -0.333
   6   2p1/2 -1/2   1   5     -31.70894793       -45067.488     0.332
   6   2p3/2  1/2  -2   2     -31.28595478         8615.432     0.333
   6   2p1/2  1/2   1   2     -31.70894659        45067.353    -0.332
   6   2p3/2  3/2  -2   2     -31.28595615        25846.083     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626069       -21246.365    -1.000
   6   3s1/2  1/2  -1   3      -3.38627640        21246.379     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299375        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299870         -990.467    -0.334
   6   3p1/2 -1/2   1   5      -1.70121902        -5197.274     0.333
   6   3p3/2  1/2  -2   3      -1.65300365          990.982     0.333
   6   3p1/2  1/2   1   3      -1.70121404         5196.755    -0.333
   6   3p3/2  3/2  -2   3      -1.65300861         2972.175     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          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    -392.04861857     -2023733.577    -0.991
   7   1s1/2  1/2  -1   1    -392.04861818      2023733.569     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.00429592      -180158.319    -0.998
   7   2s1/2  1/2  -1   2     -43.00436952       180157.910     0.998
                                                     -0.409     0.000

   7   2p3/2 -3/2  -2   9     -35.60832174       -30276.069    -0.998
   7   2p3/2 -1/2  -2   3     -35.60834095       -10091.075    -0.333
   7   2p1/2 -1/2   1   5     -36.12865068       -53014.259     0.332
   7   2p3/2  1/2  -2   3     -35.60836017        10092.948     0.333
   7   2p1/2  1/2   1   3     -36.12863188        53012.455    -0.332
   7   2p3/2  3/2  -2   2     -35.60837938        30276.000     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94820727       -25406.457    -1.000
   7   3s1/2  1/2  -1   3      -3.94839749        25406.593     1.000
                                                      0.137    -0.000

   7   3p3/2 -3/2  -2  14      -2.02973317        -3603.717    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979490        -1198.203    -0.336
   7   3p1/2 -1/2   1   5      -2.09137947        -6332.837     0.336
   7   3p3/2  1/2  -2   3      -2.02985676         1204.313     0.331
   7   3p1/2  1/2   1   3      -2.09131741         6326.694    -0.330
   7   3p3/2  3/2  -2   3      -2.02991874         3603.749     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.279
                                      (S)            -0.280
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000045

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21538939     -2312161.604    -0.990
   8   1s1/2  1/2  -1   2    -430.21539141      2312161.532     0.990
                                                     -0.072     0.000

   8   2s1/2 -1/2  -1   7     -48.05975609      -209111.469    -0.998
   8   2s1/2  1/2  -1   3     -48.06020777       209108.953     0.998
                                                     -2.516     0.000

   8   2p3/2 -3/2  -2   9     -40.11449249       -35187.010    -0.998
   8   2p3/2 -1/2  -2   3     -40.11461035       -11723.447    -0.333
   8   2p1/2 -1/2   1   5     -40.74832528       -61888.832     0.332
   8   2p3/2  1/2  -2   3     -40.11472826        11734.427     0.332
   8   2p1/2  1/2   1   3     -40.74820998        61878.284    -0.331
   8   2p3/2  3/2  -2   3     -40.11484621        35186.585     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49781995       -29948.859    -1.000
   8   3s1/2  1/2  -1   3      -4.49888214        29949.931     1.000
                                                      1.072    -0.000

   8   3p3/2 -3/2  -2  14      -2.39034709        -4286.822    -1.000
   8   3p3/2 -1/2  -2   4      -2.39068833        -1413.069    -0.345
   8   3p1/2 -1/2   1   5      -2.46780326        -7582.638     0.345
   8   3p3/2  1/2  -2   3      -2.39103262         1445.533     0.321
   8   3p1/2  1/2   1   3      -2.46745742         7549.932    -0.321
   8   3p3/2  3/2  -2   3      -2.39138006         4287.065     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.509
                                      (S)            -1.516
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000108


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757555
                  INT       -0.0317757555     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000060100
                  INT       -0.0000060100     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001765
                  INT        0.0000001765     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358690194
                  INT       -0.0358690194     RAT   1.0000000000
 IT   2  spin     DNS        0.0000112234
                  INT        0.0000112234     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000054173
                  INT       -0.0000054173     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137326
                  INT       -0.0139137326     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001837482
                  INT       -0.0001837482     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000053247
                  INT        0.0000053247     RAT   1.0000000000
 IT   4  charge   DNS        0.0064044592
                  INT        0.0064044592     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003420075
                  INT       -0.0003420075     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000021159
                  INT        0.0000021159     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305062
                  INT       -0.0322305062     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039476
                  INT       -0.0000039476     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000365
                  INT       -0.0000000365     RAT   1.0000000007
 IT   6  charge   DNS       -0.0443877583
                  INT       -0.0443877583     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000366219
                  INT       -0.0000366219     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000025668
                  INT        0.0000025668     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304581213
                  INT       -0.0304581213     RAT   1.0000000000
 IT   7  spin     DNS        0.0000848229
                  INT        0.0000848229     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000054222
                  INT       -0.0000054222     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100204607
                  INT       -0.0100204607     RAT   1.0000000000
 IT   8  spin     DNS        0.0004262334
                  INT        0.0004262334     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000119372
                  INT       -0.0000119372     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999952730
 <SCF>:     TOTDOSEF    33.2293458997  TOTDOSEFX   33.2293458997

 <CHRDNS>:  TOTNOS       8.9999952730  DQ          -0.0000047270
 <CHRDNS>:  TOTDOS      33.2293458997  TOTDOSX     33.2293458997


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000473 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69801156


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.14 s     -0.00
  p    1.7311   1.5380    0.0001  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0011   0.0001  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum   4.0081   2.9820    0.0015   0.0000  -0.00011 -0.00000    -0.14 v+c   -0.14
 E_band         1.28434553 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.10 s      0.03
  p    2.7861   0.6779   -0.0015   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0338  -0.0003   0.00146 -0.00003    -0.00 cor    0.03
  f    0.4069   0.0669    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  19.3227   3.9053   -0.0352  -0.0002   0.00146 -0.00003    -0.11 v+c   -0.08
 E_band         2.19887490 [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    0.2095   0.6039   -0.0001  -0.0001   0.00000  0.00000    -0.34 s      0.36
  p    2.6327   0.7423   -0.0011  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6746   3.5891   -0.0297  -0.0035   0.00072  0.00005     0.03 cor    0.36
  f    0.3911   0.0637    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum  21.9079   4.9988   -0.0306  -0.0035   0.00072  0.00005    -0.32 v+c    0.04
 E_band         2.84807676 [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    0.2104   0.6355   -0.0001  -0.0001   0.00000  0.00000    -0.75 s      1.07
  p    2.5869   0.7805   -0.0008  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.1436   4.6023    0.0184  -0.0105  -0.00348  0.00010     0.08 cor    1.06
  f    0.3761   0.0608    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  22.3170   6.0791    0.0177  -0.0107  -0.00348  0.00010    -0.67 v+c    0.39
 E_band         3.49027889 [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    0.2243   1.0450    0.0002   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.6941   1.5403    0.0004   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0008  -0.0001   0.00010  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2296   3.0006   -0.0004  -0.0001   0.00009  0.00000     0.12 v+c    0.12
 E_band         1.27502272 [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    0.2362   0.5564    0.0003  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5115   0.7053    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   13.7568   2.5937    0.0208   0.0001  -0.00091  0.00001     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  16.9132   3.9231    0.0215  -0.0001  -0.00091  0.00002     0.02 v+c   -0.00
 E_band         2.17647639 [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    0.2353   0.5977    0.0002   0.0000  -0.00000 -0.00000     0.20 s     -0.28
  p    2.3913   0.7663    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.0726   3.5866    0.0298   0.0026  -0.00072 -0.00005    -0.02 cor   -0.28
  f    0.3922   0.0647   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.0913   5.0153    0.0303   0.0025  -0.00072 -0.00005     0.18 v+c   -0.10
 E_band         2.82227346 [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    0.2392   0.6275    0.0002   0.0002  -0.00000 -0.00000     0.93 s     -1.52
  p    2.3663   0.8006    0.0002   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   20.9612   4.6061    0.0001   0.0146   0.00545 -0.00017    -0.13 cor   -1.51
  f    0.3767   0.0618   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.9434   6.0960    0.0003   0.0149   0.00545 -0.00017     0.80 v+c   -0.71
 E_band         3.47091176 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0006           -0.00002
 E_band         4.89050624 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981989826711130     
 <SCF>:   QEL    21.905341887141240     
 <SCF>:   QEL    22.998847700358752     
 <SCF>:   QEL    24.079070811001543     
 <SCF>:   QEL    13.000623607974294     
 <SCF>:   QEL    21.923128344742956     
 <SCF>:   QEL    23.015336500870955     
 <SCF>:   QEL    24.095969992280860     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885161

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.5807D-05     B =  3.1189D-05
     rms-error for type  2:  V =  1.0472D-05     B =  1.3175D-05
     rms-error for type  3:  V =  2.7627D-05     B =  4.2048D-05
     rms-error for type  4:  V =  5.9981D-05     B =  5.1431D-05
     rms-error for type  5:  V =  4.5398D-05     B =  1.6300D-05
     rms-error for type  6:  V =  3.3888D-05     B =  3.7767D-05
     rms-error for type  7:  V =  6.9747D-06     B =  6.5101D-05
     rms-error for type  8:  V =  6.8168D-05     B =  1.2348D-04
     iter.  69     average:  V =  6.8168D-05     B =  1.2348D-04

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
  69 ERR 0.682E-04 0.123E-03 EF  0.69801  0.00000 D  33.229 M   0.0006  -0.0000
     ETOT      -3090.29885161    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393028     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631366     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142478     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698272
          Ti     2  22   2  p  3/2     -31.275275     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378130     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.039028     2     2    core     -
          V      3  23   2  s  1/2     -42.994478     2     4    core     -
          V      3  23   2  p  1/2     -36.118821
          V      3  23   2  p  3/2     -35.598529     6    10    core     -
          V      3  23   3  s  1/2      -3.940204     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209046     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053995     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742254
          Cr     4  24   2  p  3/2     -40.108658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493087     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462627
          Cr     4  24   3  p  3/2      -2.385897     6    18    core     -

          Al     5  13   1  s  1/2    -109.402783     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641258     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153249     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708946
          Ti     6  22   2  p  3/2     -31.285953     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048616     2     2    core     -
          V      7  23   2  s  1/2     -43.004332     2     4    core     -
          V      7  23   2  p  1/2     -36.128640
          V      7  23   2  p  3/2     -35.608349     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215386     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059980     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748265
          Cr     8  24   2  p  3/2     -40.114667     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498351     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467627
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302834      -345272.588    -0.997
   1   1s1/2  1/2  -1   2    -109.39302710       345272.587     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482757       -23341.057    -1.000
   1   2s1/2  1/2  -1   2      -6.75482627        23341.055     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96563461        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563413        -1181.652    -0.333
   1   2p1/2 -1/2   1   5      -3.99796525        -6006.732     0.333
   1   2p3/2  1/2  -2   6      -3.96563365         1181.564     0.333
   1   2p1/2  1/2   1   2      -3.99796573         6006.821    -0.333
   1   2p3/2  3/2  -2   2      -3.96563316         3544.824     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    -355.63136538     -1761355.070    -0.992
   2   1s1/2  1/2  -1   1    -355.63136566      1761355.067     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14248207      -154129.584    -0.999
   2   2s1/2  1/2  -1   2     -38.14247432       154129.628     0.999
                                                      0.044    -0.000

   2   2p3/2 -3/2  -2  10     -31.27527750       -25846.313    -0.998
   2   2p3/2 -1/2  -2   3     -31.27527551        -8615.541    -0.333
   2   2p1/2 -1/2   1   5     -31.69827133       -45067.735     0.332
   2   2p3/2  1/2  -2   7     -31.27527353         8615.337     0.333
   2   2p1/2  1/2   1   2     -31.69827327        45067.931    -0.332
   2   2p3/2  3/2  -2   2     -31.27527154        25846.320     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37814063       -21231.865    -1.000
   2   3s1/2  1/2  -1   3      -3.37811901        21231.852     1.000
                                                     -0.013     0.000

   2   3p3/2 -3/2  -2  14      -1.64562288        -2968.839    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561593         -989.974    -0.333
   2   3p1/2 -1/2   1   5      -1.69375637        -5190.963     0.333
   2   3p3/2  1/2  -2   3      -1.64560898          989.251     0.334
   2   3p1/2  1/2   1   3      -1.69376334         5191.689    -0.333
   2   3p3/2  3/2  -2   3      -1.64560204         2968.835     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03902826     -2023733.467    -0.991
   3   1s1/2  1/2  -1   1    -392.03902811      2023733.477     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99452422      -180157.807    -0.998
   3   2s1/2  1/2  -1   3     -42.99443136       180158.320     0.998
                                                      0.513    -0.000

   3   2p3/2 -3/2  -2   9     -35.59856505       -30276.048    -0.998
   3   2p3/2 -1/2  -2   3     -35.59854073       -10093.216    -0.333
   3   2p1/2 -1/2   1   5     -36.11880867       -53012.321     0.332
   3   2p3/2  1/2  -2   3     -35.59851642        10090.845     0.333
   3   2p1/2  1/2   1   3     -36.11883248        53014.604    -0.332
   3   2p3/2  3/2  -2   2     -35.59849210        30276.134     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94032387       -25395.533    -1.000
   3   3s1/2  1/2  -1   3      -3.94008330        25395.368     1.000
                                                     -0.165     0.000

   3   3p3/2 -3/2  -2  14      -2.02237046        -3601.063    -1.000
   3   3p3/2 -1/2  -2   4      -2.02229190        -1204.240    -0.330
   3   3p1/2 -1/2   1   5      -2.08368111        -6321.293     0.330
   3   3p3/2  1/2  -2   3      -2.02221355         1196.499     0.337
   3   3p1/2  1/2   1   3      -2.08375971         6329.072    -0.336
   3   3p3/2  3/2  -2   3      -2.02213540         3601.024     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.356
                                      (S)             0.358
  *********************************************************


          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    -430.20904711     -2312160.433    -0.990
   4   1s1/2  1/2  -1   2    -430.20904483      2312160.487     0.990
                                                      0.055    -0.000

   4   2s1/2 -1/2  -1   7     -48.05415865      -209108.786    -0.998
   4   2s1/2  1/2  -1   3     -48.05383161       209110.605     0.998
                                                      1.819    -0.000

   4   2p3/2 -3/2  -2   9     -40.10878614       -35186.518    -0.998
   4   2p3/2 -1/2  -2   3     -40.10870065       -11732.872    -0.332
   4   2p1/2 -1/2   1   5     -40.74221178       -61879.516     0.331
   4   2p3/2  1/2  -2   3     -40.10861518        11724.913     0.333
   4   2p1/2  1/2   1   3     -40.74229537        61887.163    -0.332
   4   2p3/2  3/2  -2   3     -40.10852974        35186.825     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49346942       -29943.860    -1.000
   4   3s1/2  1/2  -1   3      -4.49270404        29943.048     1.000
                                                     -0.812     0.000

   4   3p3/2 -3/2  -2  14      -2.38626877        -4285.461    -1.000
   4   3p3/2 -1/2  -2   4      -2.38601945        -1440.301    -0.325
   4   3p1/2 -1/2   1   5      -2.46250384        -7552.008     0.324
   4   3p3/2  1/2  -2   3      -2.38577175         1416.943     0.342
   4   3p1/2  1/2   1   3      -2.46275271         7575.549    -0.342
   4   3p3/2  3/2  -2   3      -2.38552564         4285.278     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.057
                                      (S)             1.062
  *********************************************************


          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    -109.40278253      -345274.070    -0.997
   5   1s1/2  1/2  -1   2    -109.40278362       345274.071     0.997
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206125       -23346.383    -1.000
   5   2s1/2  1/2  -1   2      -6.76206230        23346.384     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293958        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293998        -1181.996    -0.333
   5   2p1/2 -1/2   1   6      -4.00528450        -6008.952     0.333
   5   2p3/2  1/2  -2   6      -3.97294039         1182.070     0.333
   5   2p1/2  1/2   1   2      -4.00528409         6008.878    -0.333
   5   2p3/2  3/2  -2   2      -3.97294080         3546.099     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    -355.64125796     -1761354.356    -0.992
   6   1s1/2  1/2  -1   1    -355.64125718      1761354.358     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.15324577      -154129.178    -0.999
   6   2s1/2  1/2  -1   2     -38.15325133       154129.144     0.999
                                                     -0.035     0.000

   6   2p3/2 -3/2  -2  10     -31.28595099       -25846.089    -0.998
   6   2p3/2 -1/2  -2   3     -31.28595235        -8615.293    -0.333
   6   2p1/2 -1/2   1   5     -31.70894685       -45067.486     0.332
   6   2p3/2  1/2  -2   2     -31.28595371         8615.431     0.333
   6   2p1/2  1/2   1   2     -31.70894553        45067.354    -0.332
   6   2p3/2  3/2  -2   2     -31.28595506        25846.083     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626059       -21246.364    -1.000
   6   3s1/2  1/2  -1   3      -3.38627609        21246.378     1.000
                                                      0.014    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299366        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299855         -990.471    -0.334
   6   3p1/2 -1/2   1   5      -1.70121879        -5197.270     0.333
   6   3p3/2  1/2  -2   3      -1.65300343          990.978     0.333
   6   3p1/2  1/2   1   3      -1.70121388         5196.758    -0.333
   6   3p3/2  3/2  -2   3      -1.65300831         2972.174     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04861642     -2023733.575    -0.991
   7   1s1/2  1/2  -1   1    -392.04861604      2023733.568     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00429497      -180158.316    -0.998
   7   2s1/2  1/2  -1   2     -43.00436847       180157.908     0.998
                                                     -0.409     0.000

   7   2p3/2 -3/2  -2   9     -35.60832065       -30276.068    -0.998
   7   2p3/2 -1/2  -2   3     -35.60833984       -10091.076    -0.333
   7   2p1/2 -1/2   1   5     -36.12864953       -53014.256     0.332
   7   2p3/2  1/2  -2   3     -35.60835902        10092.947     0.333
   7   2p1/2  1/2   1   3     -36.12863075        53012.455    -0.332
   7   2p3/2  3/2  -2   2     -35.60837821        30275.999     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94820724       -25406.456    -1.000
   7   3s1/2  1/2  -1   3      -3.94839717        25406.592     1.000
                                                      0.136    -0.000

   7   3p3/2 -3/2  -2  14      -2.02973315        -3603.716    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979479        -1198.207    -0.336
   7   3p1/2 -1/2   1   5      -2.09137926        -6332.832     0.336
   7   3p3/2  1/2  -2   3      -2.02985655         1204.308     0.331
   7   3p1/2  1/2   1   3      -2.09131729         6326.699    -0.330
   7   3p3/2  3/2  -2   3      -2.02991844         3603.749     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.278
                                      (S)            -0.280
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000045

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21538537     -2312161.600    -0.990
   8   1s1/2  1/2  -1   2    -430.21538738      2312161.529     0.990
                                                     -0.072     0.000

   8   2s1/2 -1/2  -1   7     -48.05975523      -209111.459    -0.998
   8   2s1/2  1/2  -1   3     -48.06020499       209108.954     0.998
                                                     -2.505     0.000

   8   2p3/2 -3/2  -2   9     -40.11449116       -35187.008    -0.998
   8   2p3/2 -1/2  -2   3     -40.11460852       -11723.470    -0.333
   8   2p1/2 -1/2   1   5     -40.74832293       -61888.808     0.332
   8   2p3/2  1/2  -2   3     -40.11472593        11734.403     0.332
   8   2p1/2  1/2   1   3     -40.74820813        61878.305    -0.331
   8   2p3/2  3/2  -2   3     -40.11484338        35186.585     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49782201       -29948.859    -1.000
   8   3s1/2  1/2  -1   3      -4.49887968        29949.926     1.000
                                                      1.068    -0.000

   8   3p3/2 -3/2  -2  14      -2.39034912        -4286.822    -1.000
   8   3p3/2 -1/2  -2   4      -2.39068891        -1413.135    -0.345
   8   3p1/2 -1/2   1   5      -2.46780230        -7582.571     0.345
   8   3p3/2  1/2  -2   3      -2.39103173         1445.461     0.321
   8   3p1/2  1/2   1   3      -2.46745794         7550.004    -0.321
   8   3p3/2  3/2  -2   3      -2.39137768         4287.064     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.502
                                      (S)            -1.509
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000108


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757674
                  INT       -0.0317757674     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000059873
                  INT       -0.0000059873     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001759
                  INT        0.0000001759     RAT   1.0000000003
 IT   2  charge   DNS       -0.0358689519
                  INT       -0.0358689519     RAT   1.0000000000
 IT   2  spin     DNS        0.0000111827
                  INT        0.0000111827     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000053965
                  INT       -0.0000053965     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137012
                  INT       -0.0139137012     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001829343
                  INT       -0.0001829343     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000052977
                  INT        0.0000052977     RAT   1.0000000000
 IT   4  charge   DNS        0.0064044500
                  INT        0.0064044500     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003405752
                  INT       -0.0003405752     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000021046
                  INT        0.0000021046     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305117
                  INT       -0.0322305117     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000039320
                  INT       -0.0000039320     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000361
                  INT       -0.0000000361     RAT   0.9999999989
 IT   6  charge   DNS       -0.0443877382
                  INT       -0.0443877382     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000364934
                  INT       -0.0000364934     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000025562
                  INT        0.0000025562     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304581214
                  INT       -0.0304581214     RAT   1.0000000000
 IT   7  spin     DNS        0.0000845565
                  INT        0.0000845565     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000054075
                  INT       -0.0000054075     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100204858
                  INT       -0.0100204858     RAT   1.0000000000
 IT   8  spin     DNS        0.0004243725
                  INT        0.0004243725     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000118887
                  INT       -0.0000118887     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999979262
 <SCF>:     TOTDOSEF    33.2293132635  TOTDOSEFX   33.2293132635

 <CHRDNS>:  TOTNOS       8.9999979262  DQ          -0.0000020738
 <CHRDNS>:  TOTDOS      33.2293132635  TOTDOSX     33.2293132635


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000207 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69801162


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.14 s     -0.00
  p    1.7311   1.5380    0.0001  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0011   0.0001  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0003   0.0001  -0.00003  0.00000   -0.00
 sum   4.0081   2.9820    0.0015   0.0000  -0.00011 -0.00000    -0.14 v+c   -0.14
 E_band         1.28434577 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.10 s      0.03
  p    2.7861   0.6779   -0.0015   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0337  -0.0003   0.00145 -0.00003    -0.00 cor    0.03
  f    0.4069   0.0669    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  19.3227   3.9053   -0.0350  -0.0002   0.00145 -0.00003    -0.11 v+c   -0.08
 E_band         2.19887517 [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    0.2095   0.6039   -0.0001  -0.0001   0.00000  0.00000    -0.34 s      0.36
  p    2.6327   0.7423   -0.0011  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6746   3.5891   -0.0295  -0.0034   0.00072  0.00005     0.03 cor    0.36
  f    0.3911   0.0637    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.9078   4.9988   -0.0305  -0.0035   0.00072  0.00005    -0.32 v+c    0.04
 E_band         2.84807701 [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    0.2104   0.6355   -0.0001  -0.0001   0.00000  0.00000    -0.75 s      1.06
  p    2.5869   0.7805   -0.0008  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.1436   4.6023    0.0183  -0.0104  -0.00346  0.00010     0.08 cor    1.06
  f    0.3761   0.0608    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  22.3169   6.0791    0.0176  -0.0106  -0.00346  0.00010    -0.67 v+c    0.39
 E_band         3.49027934 [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    0.2243   1.0450    0.0002   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.6941   1.5403    0.0004   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0008  -0.0001   0.00010  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2296   3.0006   -0.0004  -0.0001   0.00009  0.00000     0.12 v+c    0.12
 E_band         1.27502277 [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    0.2362   0.5564    0.0003  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5115   0.7053    0.0006  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0207   0.0001  -0.00091  0.00001     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  16.9132   3.9231    0.0214  -0.0001  -0.00091  0.00002     0.02 v+c   -0.00
 E_band         2.17647637 [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    0.2353   0.5977    0.0002   0.0000  -0.00000 -0.00000     0.20 s     -0.28
  p    2.3913   0.7663    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.0726   3.5866    0.0296   0.0026  -0.00071 -0.00005    -0.02 cor   -0.28
  f    0.3922   0.0647   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.0913   5.0153    0.0302   0.0025  -0.00072 -0.00005     0.18 v+c   -0.10
 E_band         2.82227355 [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    0.2392   0.6275    0.0002   0.0002  -0.00000 -0.00000     0.93 s     -1.51
  p    2.3663   0.8006    0.0002   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   20.9612   4.6061    0.0001   0.0145   0.00543 -0.00017    -0.13 cor   -1.50
  f    0.3767   0.0618   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.9434   6.0960    0.0003   0.0148   0.00543 -0.00017     0.80 v+c   -0.70
 E_band         3.47091207 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0006           -0.00002
 E_band         4.89050665 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981990117765404     
 <SCF>:   QEL    21.905342026725300     
 <SCF>:   QEL    22.998847701462694     
 <SCF>:   QEL    24.079071127285168     
 <SCF>:   QEL    13.000623116390862     
 <SCF>:   QEL    21.923128018690136     
 <SCF>:   QEL    23.015336318150734     
 <SCF>:   QEL    24.095970141020164     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00214
       7   721  23  23.01534   0.01534  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885161

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.4792D-05     B =  3.0879D-05
     rms-error for type  2:  V =  1.0283D-05     B =  1.3167D-05
     rms-error for type  3:  V =  2.5585D-05     B =  4.1590D-05
     rms-error for type  4:  V =  5.8136D-05     B =  5.0824D-05
     rms-error for type  5:  V =  3.9911D-05     B =  1.6068D-05
     rms-error for type  6:  V =  3.1947D-05     B =  3.7274D-05
     rms-error for type  7:  V =  6.6992D-06     B =  6.5434D-05
     rms-error for type  8:  V =  6.3948D-05     B =  1.2245D-04
     iter.  70     average:  V =  6.3948D-05     B =  1.2245D-04

     execution time for last iteration        11.079 sec


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


 *******************************************************************************
  70 ERR 0.639E-04 0.122E-03 EF  0.69801  0.00000 D  33.229 M   0.0006  -0.0000
     ETOT      -3090.29885161    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393026     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997965
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631347     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142470     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698263
          Ti     2  22   2  p  3/2     -31.275265     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378128     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693758
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.039012     2     2    core     -
          V      3  23   2  s  1/2     -42.994471     2     4    core     -
          V      3  23   2  p  1/2     -36.118812
          V      3  23   2  p  3/2     -35.598520     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083719
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209017     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742239
          Cr     4  24   2  p  3/2     -40.108644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493086     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462626
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402780     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005282
          Al     5  13   2  p  3/2      -3.972938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641242     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153242     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708938
          Ti     6  22   2  p  3/2     -31.285945     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048601     2     2    core     -
          V      7  23   2  s  1/2     -43.004325     2     4    core     -
          V      7  23   2  p  1/2     -36.128633
          V      7  23   2  p  3/2     -35.608342     6    10    core     -
          V      7  23   3  s  1/2      -3.948301     2    12    core     -
          V      7  23   3  p  1/2      -2.091347
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215358     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059969     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748252
          Cr     8  24   2  p  3/2     -40.114654     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302691      -345272.587    -0.997
   1   1s1/2  1/2  -1   2    -109.39302601       345272.587     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482734       -23341.055    -1.000
   1   2s1/2  1/2  -1   2      -6.75482642        23341.053     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96563426        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563392        -1181.639    -0.333
   1   2p1/2 -1/2   1   6      -3.99796518        -6006.745     0.333
   1   2p3/2  1/2  -2   6      -3.96563358         1181.577     0.333
   1   2p1/2  1/2   1   2      -3.99796552         6006.807    -0.333
   1   2p3/2  3/2  -2   2      -3.96563324         3544.824     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    -355.63134708     -1761355.057    -0.992
   2   1s1/2  1/2  -1   1    -355.63134735      1761355.055     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14247241      -154129.572    -0.999
   2   2s1/2  1/2  -1   2     -38.14246712       154129.603     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.27526700       -25846.310    -0.998
   2   2p3/2 -1/2  -2   3     -31.27526566        -8615.506    -0.333
   2   2p1/2 -1/2   1   5     -31.69826203       -45067.759     0.332
   2   2p3/2  1/2  -2   2     -31.27526431         8615.369     0.333
   2   2p1/2  1/2   1   2     -31.69826334        45067.891    -0.332
   2   2p3/2  3/2  -2   2     -31.27526296        25846.315     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37813560       -21231.855    -1.000
   2   3s1/2  1/2  -1   3      -3.37812095        21231.845     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64561811        -2968.837    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561342         -989.855    -0.333
   2   3p1/2 -1/2   1   5      -1.69375609        -5191.078     0.333
   2   3p3/2  1/2  -2   3      -1.64560873          989.368     0.333
   2   3p1/2  1/2   1   3      -1.69376080         5191.568    -0.333
   2   3p3/2  3/2  -2   3      -1.64560404         2968.834     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (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    -392.03901158     -2023733.455    -0.991
   3   1s1/2  1/2  -1   1    -392.03901152      2023733.463     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99450663      -180157.845    -0.998
   3   2s1/2  1/2  -1   2     -42.99443449       180158.244     0.998
                                                      0.399    -0.000

   3   2p3/2 -3/2  -2   9     -35.59854859       -30276.053    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852971       -10092.950    -0.333
   3   2p1/2 -1/2   1   5     -36.11880294       -53012.569     0.332
   3   2p3/2  1/2  -2   3     -35.59851082        10091.108     0.333
   3   2p1/2  1/2   1   3     -36.11882143        53014.341    -0.332
   3   2p3/2  3/2  -2   2     -35.59849195        30276.120     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94029604       -25395.508    -1.000
   3   3s1/2  1/2  -1   3      -3.94010921        25395.379     1.000
                                                     -0.129     0.000

   3   3p3/2 -3/2  -2  14      -2.02234330        -3601.058    -1.000
   3   3p3/2 -1/2  -2   4      -2.02228235        -1203.365    -0.331
   3   3p1/2 -1/2   1   5      -2.08368891        -6322.169     0.330
   3   3p3/2  1/2  -2   3      -2.02222151         1197.355     0.336
   3   3p1/2  1/2   1   3      -2.08374994         6328.209    -0.336
   3   3p3/2  3/2  -2   3      -2.02216079         3601.027     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.276
                                      (S)             0.278
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000049

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20901751     -2312160.414    -0.990
   4   1s1/2  1/2  -1   2    -430.20901577      2312160.456     0.990
                                                      0.041    -0.000

   4   2s1/2 -1/2  -1   7     -48.05410602      -209108.974    -0.998
   4   2s1/2  1/2  -1   3     -48.05385960       209110.345     0.998
                                                      1.371    -0.000

   4   2p3/2 -3/2  -2   9     -40.10874025       -35186.548    -0.998
   4   2p3/2 -1/2  -2   3     -40.10867583       -11731.888    -0.332
   4   2p1/2 -1/2   1   5     -40.74220761       -61880.445     0.331
   4   2p3/2  1/2  -2   3     -40.10861143        11725.891     0.333
   4   2p1/2  1/2   1   3     -40.74227060        61886.207    -0.332
   4   2p3/2  3/2  -2   2     -40.10854704        35186.779     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49337382       -29943.748    -1.000
   4   3s1/2  1/2  -1   3      -4.49279755        29943.133     1.000
                                                     -0.615     0.000

   4   3p3/2 -3/2  -2  14      -2.38617596        -4285.436    -1.000
   4   3p3/2 -1/2  -2   4      -2.38598859        -1437.340    -0.327
   4   3p1/2 -1/2   1   5      -2.46253293        -7554.985     0.326
   4   3p3/2  1/2  -2   3      -2.38580213         1419.758     0.340
   4   3p1/2  1/2   1   3      -2.46272027         7572.706    -0.339
   4   3p3/2  3/2  -2   3      -2.38561657         4285.297     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.793
                                      (S)             0.797
  *********************************************************


          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    -109.40277998      -345274.070    -0.997
   5   1s1/2  1/2  -1   2    -109.40278084       345274.070     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76205915       -23346.382    -1.000
   5   2s1/2  1/2  -1   2      -6.76205998        23346.382     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293744        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293777        -1182.003    -0.333
   5   2p1/2 -1/2   1   6      -4.00528220        -6008.944     0.333
   5   2p3/2  1/2  -2   2      -3.97293809         1182.063     0.333
   5   2p1/2  1/2   1   2      -4.00528188         6008.885    -0.333
   5   2p3/2  3/2  -2   2      -3.97293842         3546.099     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    -355.64124252     -1761354.345    -0.992
   6   1s1/2  1/2  -1   1    -355.64124193      1761354.347     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15323905      -154129.162    -0.999
   6   2s1/2  1/2  -1   2     -38.15324441       154129.129     0.999
                                                     -0.033     0.000

   6   2p3/2 -3/2  -2  10     -31.28594327       -25846.085    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594460        -8615.293    -0.333
   6   2p1/2 -1/2   1   5     -31.70893901       -45067.479     0.332
   6   2p3/2  1/2  -2   2     -31.28594593         8615.429     0.333
   6   2p1/2  1/2   1   2     -31.70893771        45067.348    -0.332
   6   2p3/2  3/2  -2   2     -31.28594726        25846.079     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625928       -21246.359    -1.000
   6   3s1/2  1/2  -1   3      -3.38627445        21246.370     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299240        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299723         -990.473    -0.334
   6   3p1/2 -1/2   1   5      -1.70121739        -5197.264     0.333
   6   3p3/2  1/2  -2   3      -1.65300206          990.975     0.333
   6   3p1/2  1/2   1   3      -1.70121254         5196.759    -0.333
   6   3p3/2  3/2  -2   3      -1.65300689         2972.173     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.020
  *********************************************************


          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    -392.04860110     -2023733.563    -0.991
   7   1s1/2  1/2  -1   1    -392.04860080      2023733.557     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00429456      -180158.265    -0.998
   7   2s1/2  1/2  -1   2     -43.00435581       180157.925     0.998
                                                     -0.341     0.000

   7   2p3/2 -3/2  -2   9     -35.60831791       -30276.059    -0.998
   7   2p3/2 -1/2  -2   4     -35.60833390       -10091.230    -0.333
   7   2p1/2 -1/2   1   5     -36.12864036       -53014.100     0.332
   7   2p3/2  1/2  -2   3     -35.60834989        10092.790     0.333
   7   2p1/2  1/2   1   3     -36.12862470        53012.599    -0.332
   7   2p3/2  3/2  -2   2     -35.60836589        30276.001     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822202       -25406.461    -1.000
   7   3s1/2  1/2  -1   3      -3.94838037        25406.574     1.000
                                                      0.114    -0.000

   7   3p3/2 -3/2  -2  14      -2.02974762        -3603.718    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979903        -1198.710    -0.335
   7   3p1/2 -1/2   1   5      -2.09137312        -6332.324     0.335
   7   3p3/2  1/2  -2   3      -2.02985054         1203.797     0.331
   7   3p1/2  1/2   1   3      -2.09132145         6327.210    -0.331
   7   3p3/2  3/2  -2   3      -2.02990212         3603.745     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.232
                                      (S)            -0.234
  *********************************************************


          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    -430.21535722     -2312161.566    -0.990
   8   1s1/2  1/2  -1   2    -430.21535865      2312161.513     0.990
                                                     -0.052     0.000

   8   2s1/2 -1/2  -1   7     -48.05980348      -209111.092    -0.998
   8   2s1/2  1/2  -1   3     -48.06013382       209109.252     0.998
                                                     -1.840     0.000

   8   2p3/2 -3/2  -2   9     -40.11452451       -35186.944    -0.998
   8   2p3/2 -1/2  -2   3     -40.11461072       -11724.917    -0.333
   8   2p1/2 -1/2   1   5     -40.74829409       -61887.402     0.332
   8   2p3/2  1/2  -2   3     -40.11469694        11732.947     0.332
   8   2p1/2  1/2   1   3     -40.74820977        61879.688    -0.331
   8   2p3/2  3/2  -2   3     -40.11478320        35186.633     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49796143       -29948.991    -1.000
   8   3s1/2  1/2  -1   3      -4.49873872        29949.771     1.000
                                                      0.780    -0.000

   8   3p3/2 -3/2  -2  14      -2.39048471        -4286.853    -1.000
   8   3p3/2 -1/2  -2   4      -2.39073506        -1417.272    -0.342
   8   3p1/2 -1/2   1   5      -2.46775455        -7578.397     0.342
   8   3p3/2  1/2  -2   3      -2.39098706         1441.031     0.324
   8   3p1/2  1/2   1   3      -2.46750143         7554.461    -0.324
   8   3p3/2  3/2  -2   3      -2.39124073         4287.029     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.107
                                      (S)            -1.112
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000080


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757701
                  INT       -0.0317757701     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000044822
                  INT       -0.0000044822     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001383
                  INT        0.0000001383     RAT   1.0000000003
 IT   2  charge   DNS       -0.0358689184
                  INT       -0.0358689184     RAT   1.0000000000
 IT   2  spin     DNS        0.0000104113
                  INT        0.0000104113     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040677
                  INT       -0.0000040677     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139138458
                  INT       -0.0139138458     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001372969
                  INT       -0.0001372969     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000040442
                  INT        0.0000040442     RAT   1.0000000000
 IT   4  charge   DNS        0.0064046855
                  INT        0.0064046855     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002551917
                  INT       -0.0002551917     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000016043
                  INT        0.0000016043     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322304901
                  INT       -0.0322304901     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000028475
                  INT       -0.0000028475     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000273
                  INT       -0.0000000273     RAT   1.0000000014
 IT   6  charge   DNS       -0.0443877561
                  INT       -0.0443877561     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000269790
                  INT       -0.0000269790     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019464
                  INT        0.0000019464     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304582460
                  INT       -0.0304582460     RAT   1.0000000000
 IT   7  spin     DNS        0.0000670114
                  INT        0.0000670114     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000042113
                  INT       -0.0000042113     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100204163
                  INT       -0.0100204163     RAT   1.0000000000
 IT   8  spin     DNS        0.0003143601
                  INT        0.0003143601     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000088152
                  INT       -0.0000088152     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999898803
 <SCF>:     TOTDOSEF    33.2293604606  TOTDOSEFX   33.2293604606

 <CHRDNS>:  TOTNOS       8.9999898803  DQ          -0.0000101197
 <CHRDNS>:  TOTDOS      33.2293604606  TOTDOSX     33.2293604606


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001012 els.
 E_F CORRECTION      0.00000030
 NEW FERMI ENERGY    0.69801193


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.11 s     -0.00
  p    1.7311   1.5380    0.0001  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0008   0.0001  -0.00009 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.0081   2.9820    0.0011   0.0000  -0.00008 -0.00000    -0.11 v+c   -0.11
 E_band         1.28434715 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7861   0.6779   -0.0011   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0253  -0.0002   0.00108 -0.00002    -0.00 cor    0.02
  f    0.4069   0.0669    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  19.3227   3.9053   -0.0263  -0.0001   0.00107 -0.00002    -0.08 v+c   -0.06
 E_band         2.19887517 [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    0.2095   0.6039   -0.0001  -0.0000   0.00000  0.00000    -0.26 s      0.28
  p    2.6327   0.7423   -0.0009  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6746   3.5891   -0.0223  -0.0026   0.00051  0.00004     0.02 cor    0.28
  f    0.3911   0.0637    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9079   4.9988   -0.0230  -0.0027   0.00051  0.00004    -0.24 v+c    0.03
 E_band         2.84807729 [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    0.2104   0.6355   -0.0001  -0.0001   0.00000  0.00000    -0.56 s      0.80
  p    2.5869   0.7805   -0.0007  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0134  -0.0078  -0.00262  0.00008     0.06 cor    0.79
  f    0.3761   0.0608    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.3170   6.0791    0.0129  -0.0080  -0.00262  0.00008    -0.50 v+c    0.30
 E_band         3.49028278 [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    0.2243   1.0450    0.0002   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.6941   1.5403    0.0003   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0006  -0.0001   0.00007  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.2296   3.0006   -0.0003  -0.0001   0.00007  0.00000     0.09 v+c    0.09
 E_band         1.27502272 [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    0.2362   0.5564    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5115   0.7053    0.0005  -0.0001  -0.00001  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0156   0.0001  -0.00069  0.00001     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  16.9131   3.9231    0.0161  -0.0000  -0.00069  0.00001     0.02 v+c   -0.00
 E_band         2.17647506 [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    0.2353   0.5977    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.23
  p    2.3913   0.7663    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0223   0.0021  -0.00052 -0.00004    -0.02 cor   -0.23
  f    0.3922   0.0647   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  21.0913   5.0153    0.0228   0.0021  -0.00052 -0.00004     0.15 v+c   -0.08
 E_band         2.82227357 [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    0.2392   0.6275    0.0002   0.0001  -0.00000 -0.00000     0.69 s     -1.11
  p    2.3663   0.8006    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.9614   4.6061    0.0004   0.0107   0.00398 -0.00013    -0.09 cor   -1.11
  f    0.3767   0.0618   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9435   6.0960    0.0006   0.0109   0.00398 -0.00013     0.59 v+c   -0.52
 E_band         3.47091807 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000             0.0005           -0.00001
 E_band         4.89050909 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992068046683     
 <SCF>:   QEL    21.905340347720141     
 <SCF>:   QEL    22.998846101545961     
 <SCF>:   QEL    24.079073674667239     
 <SCF>:   QEL    13.000619285091755     
 <SCF>:   QEL    21.923124400779606     
 <SCF>:   QEL    23.015334869545537     
 <SCF>:   QEL    24.095976723526920     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09598   0.09598  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885164

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.5997D-05     B =  2.9055D-05
     rms-error for type  2:  V =  1.8186D-05     B =  1.4806D-05
     rms-error for type  3:  V =  1.0191D-05     B =  3.7406D-05
     rms-error for type  4:  V =  3.6537D-05     B =  4.8976D-05
     rms-error for type  5:  V =  2.2615D-05     B =  1.5730D-05
     rms-error for type  6:  V =  8.6473D-06     B =  3.8911D-05
     rms-error for type  7:  V =  1.2098D-05     B =  6.6176D-05
     rms-error for type  8:  V =  2.7947D-05     B =  9.8097D-05
     iter.  71     average:  V =  3.6537D-05     B =  9.8097D-05

     execution time for last iteration        11.144 sec


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


 *******************************************************************************
  71 ERR 0.365E-04 0.981E-04 EF  0.69801  0.00000 D  33.229 M   0.0005  -0.0000
     ETOT      -3090.29885164    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393026     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631340     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142467     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698260
          Ti     2  22   2  p  3/2     -31.275262     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.039004     2     2    core     -
          V      3  23   2  s  1/2     -42.994468     2     4    core     -
          V      3  23   2  p  1/2     -36.118809
          V      3  23   2  p  3/2     -35.598517     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083719
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209003     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053978     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742233
          Cr     4  24   2  p  3/2     -40.108637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493086     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462626
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402781     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641236     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153240     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708936
          Ti     6  22   2  p  3/2     -31.285943     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048594     2     2    core     -
          V      7  23   2  s  1/2     -43.004323     2     4    core     -
          V      7  23   2  p  1/2     -36.128630
          V      7  23   2  p  3/2     -35.608339     6    10    core     -
          V      7  23   3  s  1/2      -3.948301     2    12    core     -
          V      7  23   3  p  1/2      -2.091347
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215344     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059963     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748246
          Cr     8  24   2  p  3/2     -40.114648     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302671      -345272.587    -0.997
   1   1s1/2  1/2  -1   2    -109.39302578       345272.586     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482759       -23341.054    -1.000
   1   2s1/2  1/2  -1   2      -6.75482664        23341.053     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96563447        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563412        -1181.640    -0.333
   1   2p1/2 -1/2   1   6      -3.99796536        -6006.743     0.333
   1   2p3/2  1/2  -2   6      -3.96563377         1181.575     0.333
   1   2p1/2  1/2   1   2      -3.99796572         6006.808    -0.333
   1   2p3/2  3/2  -2   2      -3.96563341         3544.824     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    -355.63133996     -1761355.051    -0.992
   2   1s1/2  1/2  -1   1    -355.63134022      1761355.049     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14247003      -154129.564    -0.999
   2   2s1/2  1/2  -1   2     -38.14246468       154129.594     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.27526409       -25846.308    -0.998
   2   2p3/2 -1/2  -2   3     -31.27526273        -8615.506    -0.333
   2   2p1/2 -1/2   1   5     -31.69825905       -45067.755     0.332
   2   2p3/2  1/2  -2   2     -31.27526137         8615.367     0.333
   2   2p1/2  1/2   1   2     -31.69826038        45067.889    -0.332
   2   2p3/2  3/2  -2   2     -31.27526001        25846.313     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37813593       -21231.853    -1.000
   2   3s1/2  1/2  -1   3      -3.37812113        21231.843     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64561844        -2968.836    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561370         -989.858    -0.333
   2   3p1/2 -1/2   1   5      -1.69375632        -5191.075     0.333
   2   3p3/2  1/2  -2   3      -1.64560897          989.366     0.333
   2   3p1/2  1/2   1   3      -1.69376107         5191.570    -0.333
   2   3p3/2  3/2  -2   3      -1.64560423         2968.833     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    -392.03900443     -2023733.449    -0.991
   3   1s1/2  1/2  -1   1    -392.03900436      2023733.457     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99450462      -180157.833    -0.998
   3   2s1/2  1/2  -1   2     -42.99443151       180158.238     0.998
                                                      0.404    -0.000

   3   2p3/2 -3/2  -2   9     -35.59854594       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852680       -10092.961    -0.333
   3   2p1/2 -1/2   1   5     -36.11879975       -53012.553     0.332
   3   2p3/2  1/2  -2   3     -35.59850767        10091.095     0.333
   3   2p1/2  1/2   1   3     -36.11881848        53014.350    -0.332
   3   2p3/2  3/2  -2   2     -35.59848853        30276.119     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94029745       -25395.507    -1.000
   3   3s1/2  1/2  -1   3      -3.94010808        25395.376     1.000
                                                     -0.131     0.000

   3   3p3/2 -3/2  -2  14      -2.02234468        -3601.057    -1.000
   3   3p3/2 -1/2  -2   4      -2.02228289        -1203.407    -0.331
   3   3p1/2 -1/2   1   5      -2.08368862        -6322.127     0.330
   3   3p3/2  1/2  -2   3      -2.02222122         1197.315     0.336
   3   3p1/2  1/2   1   3      -2.08375049         6328.249    -0.336
   3   3p3/2  3/2  -2   3      -2.02215968         3601.026     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.280
                                      (S)             0.281
  *********************************************************


          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    -430.20900362     -2312160.401    -0.990
   4   1s1/2  1/2  -1   2    -430.20900188      2312160.443     0.990
                                                      0.042    -0.000

   4   2s1/2 -1/2  -1   7     -48.05410265      -209108.946    -0.998
   4   2s1/2  1/2  -1   3     -48.05385243       209110.338     0.998
                                                      1.392    -0.000

   4   2p3/2 -3/2  -2   9     -40.10873547       -35186.542    -0.998
   4   2p3/2 -1/2  -2   3     -40.10867006       -11731.933    -0.332
   4   2p1/2 -1/2   1   5     -40.74220078       -61880.394     0.331
   4   2p3/2  1/2  -2   3     -40.10860467        11725.843     0.333
   4   2p1/2  1/2   1   3     -40.74226473        61886.244    -0.332
   4   2p3/2  3/2  -2   2     -40.10853929        35186.777     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49337828       -29943.747    -1.000
   4   3s1/2  1/2  -1   3      -4.49279288        29943.124     1.000
                                                     -0.622     0.000

   4   3p3/2 -3/2  -2  14      -2.38618033        -4285.436    -1.000
   4   3p3/2 -1/2  -2   4      -2.38598995        -1437.484    -0.327
   4   3p1/2 -1/2   1   5      -2.46253135        -7554.839     0.326
   4   3p3/2  1/2  -2   3      -2.38580051         1419.621     0.340
   4   3p1/2  1/2   1   3      -2.46272168         7572.843    -0.340
   4   3p3/2  3/2  -2   3      -2.38561201         4285.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.808
                                      (S)             0.811
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000062

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278085      -345274.070    -0.997
   5   1s1/2  1/2  -1   2    -109.40278170       345274.070     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76205986       -23346.382    -1.000
   5   2s1/2  1/2  -1   2      -6.76206069        23346.382     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293816        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293848        -1182.004    -0.333
   5   2p1/2 -1/2   1   6      -4.00528291        -6008.944     0.333
   5   2p3/2  1/2  -2   6      -3.97293880         1182.062     0.333
   5   2p1/2  1/2   1   2      -4.00528259         6008.885    -0.333
   5   2p3/2  3/2  -2   2      -3.97293912         3546.099     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    -355.64123664     -1761354.339    -0.992
   6   1s1/2  1/2  -1   1    -355.64123604      1761354.341     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15323745      -154129.154    -0.999
   6   2s1/2  1/2  -1   2     -38.15324267       154129.122     0.999
                                                     -0.032     0.000

   6   2p3/2 -3/2  -2  10     -31.28594120       -25846.083    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594249        -8615.294    -0.333
   6   2p1/2 -1/2   1   5     -31.70893682       -45067.474     0.332
   6   2p3/2  1/2  -2   2     -31.28594378         8615.426     0.333
   6   2p1/2  1/2   1   2     -31.70893556        45067.347    -0.332
   6   2p3/2  3/2  -2   2     -31.28594507        25846.078     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625976       -21246.358    -1.000
   6   3s1/2  1/2  -1   3      -3.38627450        21246.369     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299286        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299755         -990.480    -0.333
   6   3p1/2 -1/2   1   5      -1.70121757        -5197.256     0.333
   6   3p3/2  1/2  -2   3      -1.65300223          990.967     0.333
   6   3p1/2  1/2   1   3      -1.70121286         5196.766    -0.333
   6   3p3/2  3/2  -2   3      -1.65300692         2972.173     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          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    -392.04859460     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.04859430      2023733.550     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00429300      -180158.254    -0.998
   7   2s1/2  1/2  -1   2     -43.00435322       180157.919     0.998
                                                     -0.335     0.000

   7   2p3/2 -3/2  -2   9     -35.60831574       -30276.056    -0.998
   7   2p3/2 -1/2  -2   4     -35.60833146       -10091.243    -0.333
   7   2p1/2 -1/2   1   5     -36.12863762       -53014.084     0.332
   7   2p3/2  1/2  -2   3     -35.60834719        10092.776     0.333
   7   2p1/2  1/2   1   3     -36.12862223        53012.608    -0.332
   7   2p3/2  3/2  -2   2     -35.60836291        30275.999     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822349       -25406.461    -1.000
   7   3s1/2  1/2  -1   3      -3.94837915        25406.572     1.000
                                                      0.112    -0.000

   7   3p3/2 -3/2  -2  14      -2.02974904        -3603.718    -1.000
   7   3p3/2 -1/2  -2   3      -2.02979958        -1198.752    -0.335
   7   3p1/2 -1/2   1   5      -2.09137279        -6332.280     0.335
   7   3p3/2  1/2  -2   3      -2.02985021         1203.753     0.331
   7   3p1/2  1/2   1   3      -2.09132199         6327.253    -0.331
   7   3p3/2  3/2  -2   3      -2.02990092         3603.745     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.228
                                      (S)            -0.230
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000037

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21534336     -2312161.553    -0.990
   8   1s1/2  1/2  -1   2    -430.21534485      2312161.500     0.990
                                                     -0.053     0.000

   8   2s1/2 -1/2  -1   7     -48.05979530      -209111.091    -0.998
   8   2s1/2  1/2  -1   3     -48.06013148       209109.218     0.998
                                                     -1.872     0.000

   8   2p3/2 -3/2  -2   9     -40.11451598       -35186.942    -0.998
   8   2p3/2 -1/2  -2   3     -40.11460371       -11724.845    -0.333
   8   2p1/2 -1/2   1   5     -40.74828851       -61887.463     0.332
   8   2p3/2  1/2  -2   3     -40.11469146        11733.016     0.332
   8   2p1/2  1/2   1   3     -40.74820270        61879.612    -0.331
   8   2p3/2  3/2  -2   3     -40.11477924        35186.626     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49795431       -29948.978    -1.000
   8   3s1/2  1/2  -1   3      -4.49874507        29949.774     1.000
                                                      0.796    -0.000

   8   3p3/2 -3/2  -2  14      -2.39047782        -4286.850    -1.000
   8   3p3/2 -1/2  -2   4      -2.39073245        -1417.073    -0.342
   8   3p1/2 -1/2   1   5      -2.46775639        -7578.596     0.342
   8   3p3/2  1/2  -2   3      -2.39098879         1441.242     0.324
   8   3p1/2  1/2   1   3      -2.46749891         7554.247    -0.324
   8   3p3/2  3/2  -2   3      -2.39124687         4287.030     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.125
                                      (S)            -1.130
  *********************************************************


          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       -0.0317758075
                  INT       -0.0317758075     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045106
                  INT       -0.0000045106     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001375
                  INT        0.0000001375     RAT   1.0000000004
 IT   2  charge   DNS       -0.0358684807
                  INT       -0.0358684807     RAT   1.0000000000
 IT   2  spin     DNS        0.0000101754
                  INT        0.0000101754     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000041054
                  INT       -0.0000041054     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139135805
                  INT       -0.0139135805     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001393997
                  INT       -0.0001393997     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000041162
                  INT        0.0000041162     RAT   1.0000000000
 IT   4  charge   DNS        0.0064046768
                  INT        0.0064046768     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002588647
                  INT       -0.0002588647     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000016245
                  INT        0.0000016245     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305127
                  INT       -0.0322305127     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000028891
                  INT       -0.0000028891     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000283
                  INT       -0.0000000283     RAT   1.0000000017
 IT   6  charge   DNS       -0.0443875724
                  INT       -0.0443875724     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000273279
                  INT       -0.0000273279     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019802
                  INT        0.0000019802     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304581919
                  INT       -0.0304581919     RAT   1.0000000000
 IT   7  spin     DNS        0.0000671492
                  INT        0.0000671492     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000042082
                  INT       -0.0000042082     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206922
                  INT       -0.0100206922     RAT   1.0000000000
 IT   8  spin     DNS        0.0003197741
                  INT        0.0003197741     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000089478
                  INT       -0.0000089478     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000041686
 <SCF>:     TOTDOSEF    33.2292325839  TOTDOSEFX   33.2292325839

 <CHRDNS>:  TOTNOS       9.0000041686  DQ           0.0000041686
 <CHRDNS>:  TOTDOS      33.2292325839  TOTDOSX     33.2292325839


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000417 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.69801180


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.11 s     -0.00
  p    1.7311   1.5380    0.0001  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0008   0.0001  -0.00009 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.0081   2.9820    0.0011   0.0000  -0.00008 -0.00000    -0.11 v+c   -0.11
 E_band         1.28434683 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7861   0.6779   -0.0011   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0256  -0.0002   0.00110 -0.00002    -0.00 cor    0.02
  f    0.4069   0.0669    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  19.3226   3.9053   -0.0266  -0.0001   0.00109 -0.00002    -0.08 v+c   -0.06
 E_band         2.19887727 [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    0.2095   0.6039   -0.0001  -0.0000   0.00000  0.00000    -0.26 s      0.28
  p    2.6327   0.7423   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0225  -0.0027   0.00052  0.00004     0.02 cor    0.28
  f    0.3911   0.0637    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9078   4.9988   -0.0232  -0.0027   0.00052  0.00004    -0.24 v+c    0.04
 E_band         2.84807781 [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    0.2104   0.6355   -0.0001  -0.0001   0.00000  0.00000    -0.57 s      0.81
  p    2.5868   0.7805   -0.0006  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.1436   4.6023    0.0138  -0.0079  -0.00266  0.00008     0.06 cor    0.81
  f    0.3761   0.0608    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.3169   6.0791    0.0133  -0.0081  -0.00266  0.00008    -0.51 v+c    0.30
 E_band         3.49028210 [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    0.2243   1.0450    0.0002   0.0000  -0.00000 -0.00000     0.09 s      0.00
  p    1.6941   1.5403    0.0003   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0006  -0.0001   0.00007  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.2296   3.0006   -0.0003  -0.0001   0.00007  0.00000     0.09 v+c    0.09
 E_band         1.27502268 [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    0.2362   0.5564    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5115   0.7053    0.0005  -0.0001  -0.00001  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0159   0.0001  -0.00070  0.00001     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  16.9131   3.9231    0.0164  -0.0000  -0.00070  0.00001     0.02 v+c   -0.00
 E_band         2.17647608 [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    0.2353   0.5977    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.23
  p    2.3913   0.7663    0.0004  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0227   0.0021  -0.00053 -0.00004    -0.02 cor   -0.23
  f    0.3922   0.0647   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  21.0912   5.0153    0.0231   0.0020  -0.00053 -0.00004     0.15 v+c   -0.08
 E_band         2.82227314 [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    0.2392   0.6275    0.0002   0.0001  -0.00000 -0.00000     0.70 s     -1.13
  p    2.3663   0.8006    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.9613   4.6061    0.0004   0.0109   0.00405 -0.00013    -0.09 cor   -1.12
  f    0.3767   0.0618   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9435   6.0960    0.0006   0.0111   0.00405 -0.00013     0.60 v+c   -0.52
 E_band         3.47091252 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0005           -0.00001
 E_band         4.89050817 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992054230753     
 <SCF>:   QEL    21.905344684753508     
 <SCF>:   QEL    22.998847712999147     
 <SCF>:   QEL    24.079073420556615     
 <SCF>:   QEL    13.000620465273848     
 <SCF>:   QEL    21.923126881863670     
 <SCF>:   QEL    23.015334937846156     
 <SCF>:   QEL    24.095967998929392     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885165

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.4782D-05     B =  2.7293D-05
     rms-error for type  2:  V =  2.9201D-05     B =  1.5113D-05
     rms-error for type  3:  V =  1.0141D-05     B =  3.7952D-05
     rms-error for type  4:  V =  4.8401D-05     B =  4.3728D-05
     rms-error for type  5:  V =  1.4344D-05     B =  1.4291D-05
     rms-error for type  6:  V =  3.9393D-05     B =  3.7632D-05
     rms-error for type  7:  V =  6.1562D-06     B =  6.1556D-05
     rms-error for type  8:  V =  7.4830D-05     B =  9.3211D-05
     iter.  72     average:  V =  7.4830D-05     B =  9.3211D-05

     execution time for last iteration        11.082 sec


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


 *******************************************************************************
  72 ERR 0.748E-04 0.932E-04 EF  0.69801 -0.00000 D  33.229 M   0.0005  -0.0000
     ETOT      -3090.29885165    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393026     2     2    core     -
          Al     1  13   2  s  1/2      -6.754827     2     4    core     -
          Al     1  13   2  p  1/2      -3.997966
          Al     1  13   2  p  3/2      -3.965634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142466     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698258
          Ti     2  22   2  p  3/2     -31.275260     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378128     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.039001     2     2    core     -
          V      3  23   2  s  1/2     -42.994467     2     4    core     -
          V      3  23   2  p  1/2     -36.118807
          V      3  23   2  p  3/2     -35.598516     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083719
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208996     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742229
          Cr     4  24   2  p  3/2     -40.108634     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493086     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462626
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402781     2     2    core     -
          Al     5  13   2  s  1/2      -6.762060     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641233     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153239     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708935
          Ti     6  22   2  p  3/2     -31.285942     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048591     2     2    core     -
          V      7  23   2  s  1/2     -43.004322     2     4    core     -
          V      7  23   2  p  1/2     -36.128628
          V      7  23   2  p  3/2     -35.608338     6    10    core     -
          V      7  23   3  s  1/2      -3.948301     2    12    core     -
          V      7  23   3  p  1/2      -2.091347
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215337     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059961     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748243
          Cr     8  24   2  p  3/2     -40.114645     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302656      -345272.586    -0.997
   1   1s1/2  1/2  -1   2    -109.39302570       345272.586     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482769       -23341.054    -1.000
   1   2s1/2  1/2  -1   2      -6.75482680        23341.052     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96563454        -3544.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563421        -1181.638    -0.333
   1   2p1/2 -1/2   1   6      -3.99796549        -6006.746     0.333
   1   2p3/2  1/2  -2   6      -3.96563389         1181.578     0.333
   1   2p1/2  1/2   1   2      -3.99796581         6006.806    -0.333
   1   2p3/2  3/2  -2   2      -3.96563356         3544.823     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    -355.63133622     -1761355.048    -0.992
   2   1s1/2  1/2  -1   1    -355.63133647      1761355.046     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14246837      -154129.561    -0.999
   2   2s1/2  1/2  -1   2     -38.14246352       154129.589     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.27526223       -25846.307    -0.998
   2   2p3/2 -1/2  -2   3     -31.27526099        -8615.499    -0.333
   2   2p1/2 -1/2   1   5     -31.69825742       -45067.759     0.332
   2   2p3/2  1/2  -2   2     -31.27525976         8615.373     0.333
   2   2p1/2  1/2   1   2     -31.69825863        45067.881    -0.332
   2   2p3/2  3/2  -2   2     -31.27525853        25846.312     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37813516       -21231.852    -1.000
   2   3s1/2  1/2  -1   3      -3.37812176        21231.842     1.000
                                                     -0.009     0.000

   2   3p3/2 -3/2  -2  14      -1.64561769        -2968.836    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561341         -989.834    -0.333
   2   3p1/2 -1/2   1   5      -1.69375648        -5191.099     0.333
   2   3p3/2  1/2  -2   3      -1.64560914          989.389     0.333
   2   3p1/2  1/2   1   3      -1.69376078         5191.546    -0.333
   2   3p3/2  3/2  -2   3      -1.64560486         2968.833     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          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    -392.03900061     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.03900057      2023733.454     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99450115      -180157.840    -0.998
   3   2s1/2  1/2  -1   2     -42.99443210       180158.222     0.998
                                                      0.382    -0.000

   3   2p3/2 -3/2  -2   9     -35.59854264       -30276.051    -0.998
   3   2p3/2 -1/2  -2   3     -35.59852456       -10092.909    -0.333
   3   2p1/2 -1/2   1   5     -36.11879854       -53012.601     0.332
   3   2p3/2  1/2  -2   3     -35.59850649        10091.147     0.333
   3   2p1/2  1/2   1   3     -36.11881623        53014.298    -0.332
   3   2p3/2  3/2  -2   2     -35.59848842        30276.116     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94029219       -25395.502    -1.000
   3   3s1/2  1/2  -1   3      -3.94011332        25395.378     1.000
                                                     -0.124     0.000

   3   3p3/2 -3/2  -2  14      -2.02233954        -3601.056    -1.000
   3   3p3/2 -1/2  -2   4      -2.02228118        -1203.236    -0.331
   3   3p1/2 -1/2   1   5      -2.08369031        -6322.297     0.331
   3   3p3/2  1/2  -2   3      -2.02222294         1197.482     0.336
   3   3p1/2  1/2   1   3      -2.08374874         6328.080    -0.336
   3   3p3/2  3/2  -2   3      -2.02216480         3601.027     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.264
                                      (S)             0.266
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000047

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20899636     -2312160.396    -0.990
   4   1s1/2  1/2  -1   2    -430.20899473      2312160.435     0.990
                                                      0.039    -0.000

   4   2s1/2 -1/2  -1   7     -48.05409193      -209108.981    -0.998
   4   2s1/2  1/2  -1   3     -48.05385751       209110.285     0.998
                                                      1.304    -0.000

   4   2p3/2 -3/2  -2   9     -40.10872595       -35186.547    -0.998
   4   2p3/2 -1/2  -2   3     -40.10866467       -11731.739    -0.332
   4   2p1/2 -1/2   1   5     -40.74219943       -61880.575     0.331
   4   2p3/2  1/2  -2   3     -40.10860341        11726.035     0.333
   4   2p1/2  1/2   1   3     -40.74225934        61886.056    -0.332
   4   2p3/2  3/2  -2   2     -40.10854216        35186.767     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49335970       -29943.725    -1.000
   4   3s1/2  1/2  -1   3      -4.49281133        29943.141     1.000
                                                     -0.584     0.000

   4   3p3/2 -3/2  -2  14      -2.38616229        -4285.431    -1.000
   4   3p3/2 -1/2  -2   4      -2.38598402        -1436.906    -0.327
   4   3p1/2 -1/2   1   5      -2.46253719        -7555.420     0.327
   4   3p3/2  1/2  -2   3      -2.38580657         1420.174     0.339
   4   3p1/2  1/2   1   3      -2.46271548         7572.284    -0.339
   4   3p3/2  3/2  -2   3      -2.38562994         4285.299     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:  0.00000058

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278083      -345274.070    -0.997
   5   1s1/2  1/2  -1   2    -109.40278163       345274.070     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76205985       -23346.382    -1.000
   5   2s1/2  1/2  -1   2      -6.76206064        23346.382     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293815        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293845        -1182.005    -0.333
   5   2p1/2 -1/2   1   6      -4.00528287        -6008.943     0.333
   5   2p3/2  1/2  -2   2      -3.97293876         1182.061     0.333
   5   2p1/2  1/2   1   2      -4.00528256         6008.887    -0.333
   5   2p3/2  3/2  -2   2      -3.97293906         3546.099     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    -355.64123345     -1761354.337    -0.992
   6   1s1/2  1/2  -1   1    -355.64123288      1761354.338     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.15323640      -154129.150    -0.999
   6   2s1/2  1/2  -1   2     -38.15324156       154129.119     0.999
                                                     -0.031     0.000

   6   2p3/2 -3/2  -2  10     -31.28593990       -25846.082    -0.998
   6   2p3/2 -1/2  -2   3     -31.28594119        -8615.294    -0.333
   6   2p1/2 -1/2   1   5     -31.70893549       -45067.472     0.332
   6   2p3/2  1/2  -2   2     -31.28594247         8615.425     0.333
   6   2p1/2  1/2   1   2     -31.70893424        45067.346    -0.332
   6   2p3/2  3/2  -2   2     -31.28594375        25846.077     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38625978       -21246.357    -1.000
   6   3s1/2  1/2  -1   3      -3.38627440        21246.368     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299286        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299752         -990.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70121751        -5197.255     0.333
   6   3p3/2  1/2  -2   3      -1.65300219          990.966     0.333
   6   3p1/2  1/2   1   3      -1.70121283         5196.767    -0.333
   6   3p3/2  3/2  -2   3      -1.65300685         2972.172     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          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    -392.04859104     -2023733.554    -0.991
   7   1s1/2  1/2  -1   1    -392.04859077      2023733.548     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00429312      -180158.242    -0.998
   7   2s1/2  1/2  -1   2     -43.00435053       180157.923     0.998
                                                     -0.319     0.000

   7   2p3/2 -3/2  -2   9     -35.60831530       -30276.054    -0.998
   7   2p3/2 -1/2  -2   4     -35.60833029       -10091.278    -0.333
   7   2p1/2 -1/2   1   5     -36.12863570       -53014.047     0.332
   7   2p3/2  1/2  -2   3     -35.60834528        10092.740     0.333
   7   2p1/2  1/2   1   3     -36.12862102        53012.640    -0.332
   7   2p3/2  3/2  -2   2     -35.60836027        30276.000     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94822710       -25406.462    -1.000
   7   3s1/2  1/2  -1   3      -3.94837551        25406.569     1.000
                                                      0.106    -0.000

   7   3p3/2 -3/2  -2  14      -2.02975256        -3603.718    -1.000
   7   3p3/2 -1/2  -2   3      -2.02980075        -1198.868    -0.335
   7   3p1/2 -1/2   1   5      -2.09137158        -6332.164     0.335
   7   3p3/2  1/2  -2   3      -2.02984903         1203.636     0.331
   7   3p1/2  1/2   1   3      -2.09132315         6327.371    -0.331
   7   3p3/2  3/2  -2   3      -2.02989737         3603.744     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.218
                                      (S)            -0.219
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000035

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21533655     -2312161.545    -0.990
   8   1s1/2  1/2  -1   2    -430.21533792      2312161.495     0.990
                                                     -0.050     0.000

   8   2s1/2 -1/2  -1   7     -48.05980450      -209111.017    -0.998
   8   2s1/2  1/2  -1   3     -48.06011725       209109.275     0.998
                                                     -1.742     0.000

   8   2p3/2 -3/2  -2   9     -40.11452214       -35186.929    -0.998
   8   2p3/2 -1/2  -2   3     -40.11460376       -11725.129    -0.333
   8   2p1/2 -1/2   1   5     -40.74828246       -61887.186     0.332
   8   2p3/2  1/2  -2   3     -40.11468539        11732.730     0.332
   8   2p1/2  1/2   1   3     -40.74820264        61879.883    -0.331
   8   2p3/2  3/2  -2   3     -40.11476705        35186.635     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49798183       -29949.004    -1.000
   8   3s1/2  1/2  -1   3      -4.49871755        29949.744     1.000
                                                      0.740    -0.000

   8   3p3/2 -3/2  -2  14      -2.39050457        -4286.856    -1.000
   8   3p3/2 -1/2  -2   4      -2.39074161        -1417.890    -0.341
   8   3p1/2 -1/2   1   5      -2.46774720        -7577.771     0.341
   8   3p3/2  1/2  -2   3      -2.39098011         1440.377     0.325
   8   3p1/2  1/2   1   3      -2.46750763         7555.117    -0.325
   8   3p3/2  3/2  -2   3      -2.39122012         4287.023     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.047
                                      (S)            -1.051
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000075


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317758008
                  INT       -0.0317758008     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000042050
                  INT       -0.0000042050     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001295
                  INT        0.0000001295     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358685090
                  INT       -0.0358685090     RAT   1.0000000000
 IT   2  spin     DNS        0.0000099654
                  INT        0.0000099654     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000038383
                  INT       -0.0000038383     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136203
                  INT       -0.0139136203     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001304364
                  INT       -0.0001304364     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000038743
                  INT        0.0000038743     RAT   1.0000000000
 IT   4  charge   DNS        0.0064047227
                  INT        0.0064047227     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002420181
                  INT       -0.0002420181     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000015264
                  INT        0.0000015264     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305057
                  INT       -0.0322305057     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000026736
                  INT       -0.0000026736     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000267
                  INT       -0.0000000267     RAT   0.9999999996
 IT   6  charge   DNS       -0.0443875882
                  INT       -0.0443875882     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000254288
                  INT       -0.0000254288     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018615
                  INT        0.0000018615     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304582148
                  INT       -0.0304582148     RAT   1.0000000000
 IT   7  spin     DNS        0.0000635311
                  INT        0.0000635311     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000039580
                  INT       -0.0000039580     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206680
                  INT       -0.0100206680     RAT   1.0000000000
 IT   8  spin     DNS        0.0002982316
                  INT        0.0002982316     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000083406
                  INT       -0.0000083406     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000015862
 <SCF>:     TOTDOSEF    33.2292601342  TOTDOSEFX   33.2292601342

 <CHRDNS>:  TOTNOS       9.0000015862  DQ           0.0000015862
 <CHRDNS>:  TOTDOS      33.2292601342  TOTDOSX     33.2292601342


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000159 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.69801176


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.10 s     -0.00
  p    1.7311   1.5380    0.0001  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0008   0.0001  -0.00008 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.0081   2.9820    0.0010   0.0000  -0.00008 -0.00000    -0.10 v+c   -0.10
 E_band         1.28434674 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7861   0.6779   -0.0011   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0239  -0.0002   0.00102 -0.00002    -0.00 cor    0.02
  f    0.4069   0.0669    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  19.3226   3.9053   -0.0249  -0.0001   0.00102 -0.00002    -0.07 v+c   -0.06
 E_band         2.19887691 [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    0.2095   0.6039   -0.0001  -0.0000   0.00000  0.00000    -0.25 s      0.27
  p    2.6327   0.7423   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0211  -0.0025   0.00048  0.00004     0.02 cor    0.26
  f    0.3911   0.0637    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.9078   4.9988   -0.0217  -0.0026   0.00047  0.00004    -0.23 v+c    0.04
 E_band         2.84807746 [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    0.2104   0.6355   -0.0001  -0.0001   0.00000  0.00000    -0.53 s      0.76
  p    2.5868   0.7805   -0.0006  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.1436   4.6023    0.0128  -0.0074  -0.00250  0.00007     0.06 cor    0.76
  f    0.3761   0.0608    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  22.3169   6.0791    0.0124  -0.0076  -0.00250  0.00007    -0.47 v+c    0.28
 E_band         3.49028217 [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    0.2243   1.0450    0.0002   0.0000  -0.00000 -0.00000     0.08 s      0.00
  p    1.6941   1.5403    0.0003   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0005  -0.0001   0.00007  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.2296   3.0006   -0.0003  -0.0001   0.00007  0.00000     0.08 v+c    0.09
 E_band         1.27502248 [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    0.2362   0.5564    0.0002  -0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5115   0.7053    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0149   0.0001  -0.00065  0.00001     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  16.9131   3.9231    0.0154  -0.0000  -0.00065  0.00001     0.02 v+c   -0.00
 E_band         2.17647565 [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    0.2353   0.5977    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.22
  p    2.3913   0.7663    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0212   0.0020  -0.00050 -0.00004    -0.02 cor   -0.22
  f    0.3922   0.0647   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum  21.0912   5.0153    0.0217   0.0019  -0.00050 -0.00004     0.14 v+c   -0.08
 E_band         2.82227281 [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    0.2392   0.6275    0.0002   0.0001  -0.00000 -0.00000     0.65 s     -1.05
  p    2.3663   0.8006    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.9613   4.6061    0.0005   0.0101   0.00376 -0.00012    -0.09 cor   -1.05
  f    0.3767   0.0618   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9435   6.0960    0.0007   0.0104   0.00376 -0.00012     0.56 v+c   -0.49
 E_band         3.47091305 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0004           -0.00001
 E_band         4.89050788 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992176450776     
 <SCF>:   QEL    21.905344291275387     
 <SCF>:   QEL    22.998847442007236     
 <SCF>:   QEL    24.079073809579523     
 <SCF>:   QEL    13.000620158530348     
 <SCF>:   QEL    21.923126408831010     
 <SCF>:   QEL    23.015334775728117     
 <SCF>:   QEL    24.095968999118455     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07907   0.07907  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92313  -0.07687   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885165

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.2729D-05     B =  2.6615D-05
     rms-error for type  2:  V =  2.5376D-05     B =  1.5522D-05
     rms-error for type  3:  V =  8.1785D-06     B =  3.7320D-05
     rms-error for type  4:  V =  4.3729D-05     B =  4.2471D-05
     rms-error for type  5:  V =  1.0668D-05     B =  1.3989D-05
     rms-error for type  6:  V =  3.4336D-05     B =  3.7776D-05
     rms-error for type  7:  V =  5.7007D-06     B =  6.0520D-05
     rms-error for type  8:  V =  6.3157D-05     B =  8.7450D-05
     iter.  73     average:  V =  6.3157D-05     B =  8.7450D-05

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
  73 ERR 0.632E-04 0.875E-04 EF  0.69801 -0.00000 D  33.229 M   0.0004  -0.0000
     ETOT      -3090.29885165    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393025     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997967
          Al     1  13   2  p  3/2      -3.965635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631304     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142454     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698244
          Ti     2  22   2  p  3/2     -31.275246     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645611     6    18    core     -

          V      3  23   1  s  1/2    -392.038966     2     2    core     -
          V      3  23   2  s  1/2     -42.994454     2     4    core     -
          V      3  23   2  p  1/2     -36.118792
          V      3  23   2  p  3/2     -35.598500     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208929     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053949     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742198
          Cr     4  24   2  p  3/2     -40.108603     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402781     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005283
          Al     5  13   2  p  3/2      -3.972939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641205     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153230     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708924
          Ti     6  22   2  p  3/2     -31.285931     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701215
          Ti     6  22   3  p  3/2      -1.653000     6    18    core     -

          V      7  23   1  s  1/2    -392.048558     2     2    core     -
          V      7  23   2  s  1/2     -43.004310     2     4    core     -
          V      7  23   2  p  1/2     -36.128614
          V      7  23   2  p  3/2     -35.608324     6    10    core     -
          V      7  23   3  s  1/2      -3.948301     2    12    core     -
          V      7  23   3  p  1/2      -2.091347
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215273     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059937     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748214
          Cr     8  24   2  p  3/2     -40.114616     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302509      -345272.584    -0.997
   1   1s1/2  1/2  -1   2    -109.39302462       345272.584     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482886       -23341.051    -1.000
   1   2s1/2  1/2  -1   2      -6.75482840        23341.050     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96563551        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563534        -1181.623    -0.333
   1   2p1/2 -1/2   1   6      -3.99796676        -6006.759     0.333
   1   2p3/2  1/2  -2   6      -3.96563517         1181.592     0.333
   1   2p1/2  1/2   1   2      -3.99796693         6006.790    -0.333
   1   2p3/2  3/2  -2   2      -3.96563500         3544.823     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    -355.63130345     -1761355.020    -0.992
   2   1s1/2  1/2  -1   1    -355.63130366      1761355.018     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14245512      -154129.531    -0.999
   2   2s1/2  1/2  -1   2     -38.14245331       154129.542     0.999
                                                      0.011    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524698       -25846.299    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524654        -8615.456    -0.333
   2   2p1/2 -1/2   1   5     -31.69824358       -45067.783     0.332
   2   2p3/2  1/2  -2   2     -31.27524610         8615.411     0.333
   2   2p1/2  1/2   1   2     -31.69824401        45067.826    -0.332
   2   2p3/2  3/2  -2   2     -31.27524566        25846.301     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37813092       -21231.841    -1.000
   2   3s1/2  1/2  -1   3      -3.37812618        21231.836     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.64561359        -2968.834    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561212         -989.687    -0.333
   2   3p1/2 -1/2   1   5      -1.69375798        -5191.243     0.333
   2   3p3/2  1/2  -2   2      -1.64561066          989.535     0.333
   2   3p1/2  1/2   1   2      -1.69375946         5191.397    -0.333
   2   3p3/2  3/2  -2   2      -1.64560919         2968.832     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03896592     -2023733.418    -0.991
   3   1s1/2  1/2  -1   1    -392.03896597      2023733.423     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99447582      -180157.865    -0.998
   3   2s1/2  1/2  -1   2     -42.99443147       180158.111     0.998
                                                      0.246    -0.000

   3   2p3/2 -3/2  -2   9     -35.59851745       -30276.053    -0.998
   3   2p3/2 -1/2  -2   4     -35.59850586       -10092.590    -0.333
   3   2p1/2 -1/2   1   5     -36.11878605       -53012.888     0.332
   3   2p3/2  1/2  -2   3     -35.59849426        10091.459     0.333
   3   2p1/2  1/2   1   3     -36.11879740        53013.977    -0.332
   3   2p3/2  3/2  -2   2     -35.59848266        30276.094     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94026038       -25395.470    -1.000
   3   3s1/2  1/2  -1   3      -3.94014554        25395.389     1.000
                                                     -0.080     0.000

   3   3p3/2 -3/2  -2  14      -2.02230846        -3601.049    -1.000
   3   3p3/2 -1/2  -2   4      -2.02227103        -1202.198    -0.332
   3   3p1/2 -1/2   1   5      -2.08370089        -6323.337     0.331
   3   3p3/2  1/2  -2   3      -2.02223365         1198.505     0.335
   3   3p1/2  1/2   1   3      -2.08373839         6327.048    -0.335
   3   3p3/2  3/2  -2   3      -2.02219631         3601.030     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.169
                                      (S)             0.170
  *********************************************************


          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    -430.20892944     -2312160.346    -0.990
   4   1s1/2  1/2  -1   1    -430.20892850      2312160.369     0.990
                                                      0.023    -0.000

   4   2s1/2 -1/2  -1   7     -48.05401801      -209109.163    -0.998
   4   2s1/2  1/2  -1   3     -48.05387907       209109.936     0.998
                                                      0.773    -0.000

   4   2p3/2 -3/2  -2   9     -40.10865763       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10862131       -11730.570    -0.332
   4   2p1/2 -1/2   1   5     -40.74218035       -61881.658     0.331
   4   2p3/2  1/2  -2   3     -40.10858501        11727.189     0.333
   4   2p1/2  1/2   1   3     -40.74221586        61884.907    -0.332
   4   2p3/2  3/2  -2   2     -40.10854870        35186.703     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49324755       -29943.580    -1.000
   4   3s1/2  1/2  -1   3      -4.49292261        29943.234     1.000
                                                     -0.346     0.000

   4   3p3/2 -3/2  -2  14      -2.38605350        -4285.400    -1.000
   4   3p3/2 -1/2  -2   4      -2.38594806        -1433.440    -0.330
   4   3p1/2 -1/2   1   5      -2.46257255        -7558.902     0.329
   4   3p3/2  1/2  -2   3      -2.38584292         1423.526     0.337
   4   3p1/2  1/2   1   3      -2.46267819         7568.895    -0.337
   4   3p3/2  3/2  -2   3      -2.38573806         4285.321     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.448
                                      (S)             0.450
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000034

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278117      -345274.069    -0.997
   5   1s1/2  1/2  -1   2    -109.40278166       345274.069     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206071       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206121        23346.381     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293899        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293919        -1182.015    -0.333
   5   2p1/2 -1/2   1   6      -4.00528349        -6008.932     0.333
   5   2p3/2  1/2  -2   2      -3.97293938         1182.051     0.333
   5   2p1/2  1/2   1   2      -4.00528329         6008.897    -0.333
   5   2p3/2  3/2  -2   2      -3.97293958         3546.099     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    -355.64120506     -1761354.311    -0.992
   6   1s1/2  1/2  -1   1    -355.64120473      1761354.312     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322778      -154129.114    -0.999
   6   2s1/2  1/2  -1   2     -38.15323227       154129.087     0.999
                                                     -0.027     0.000

   6   2p3/2 -3/2  -2  10     -31.28592906       -25846.074    -0.998
   6   2p3/2 -1/2  -2   3     -31.28593019        -8615.299    -0.333
   6   2p1/2 -1/2   1   5     -31.70892421       -45067.451     0.332
   6   2p3/2  1/2  -2   6     -31.28593133         8615.415     0.333
   6   2p1/2  1/2   1   2     -31.70892310        45067.339    -0.332
   6   2p3/2  3/2  -2   2     -31.28593246        25846.069     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626093       -21246.354    -1.000
   6   3s1/2  1/2  -1   3      -3.38627387        21246.361     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299385        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299803         -990.506    -0.333
   6   3p1/2 -1/2   1   5      -1.70121751        -5197.228     0.333
   6   3p3/2  1/2  -2   3      -1.65300220          990.940     0.333
   6   3p1/2  1/2   1   3      -1.70121332         5196.791    -0.333
   6   3p3/2  3/2  -2   3      -1.65300639         2972.171     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.019
  *********************************************************


          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    -392.04855847     -2023733.524    -0.991
   7   1s1/2  1/2  -1   1    -392.04855832      2023733.520     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00429113      -180158.149    -0.998
   7   2s1/2  1/2  -1   2     -43.00432938       180157.936     0.998
                                                     -0.213     0.000

   7   2p3/2 -3/2  -2   9     -35.60830884       -30276.035    -0.998
   7   2p3/2 -1/2  -2   4     -35.60831883       -10091.519    -0.333
   7   2p1/2 -1/2   1   5     -36.12861911       -53013.797     0.332
   7   2p3/2  1/2  -2   3     -35.60832883        10092.493     0.333
   7   2p1/2  1/2   1   2     -36.12860933        53012.859    -0.332
   7   2p3/2  3/2  -2   2     -35.60833882        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94825200       -25406.471    -1.000
   7   3s1/2  1/2  -1   3      -3.94835092        25406.541     1.000
                                                      0.071    -0.000

   7   3p3/2 -3/2  -2  14      -2.02977686        -3603.721    -1.000
   7   3p3/2 -1/2  -2   3      -2.02980901        -1199.657    -0.335
   7   3p1/2 -1/2   1   5      -2.09136360        -6331.366     0.334
   7   3p3/2  1/2  -2   3      -2.02984119         1202.836     0.332
   7   3p1/2  1/2   1   3      -2.09133131         6328.171    -0.332
   7   3p3/2  3/2  -2   3      -2.02987340         3603.738     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000024

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21527282     -2312161.475    -0.990
   8   1s1/2  1/2  -1   1    -430.21527357      2312161.447     0.990
                                                     -0.027     0.000

   8   2s1/2 -1/2  -1   7     -48.05985111      -209110.543    -0.998
   8   2s1/2  1/2  -1   3     -48.06002304       209109.585     0.998
                                                     -0.958     0.000

   8   2p3/2 -3/2  -2   9     -40.11454883       -35186.844    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459371       -11726.832    -0.333
   8   2p1/2 -1/2   1   5     -40.74823565       -61885.510     0.332
   8   2p3/2  1/2  -2   3     -40.11463858        11731.011     0.332
   8   2p1/2  1/2   1   3     -40.74819177        61881.495    -0.331
   8   2p3/2  3/2  -2   2     -40.11468347        35186.682     0.998
                                                      0.002     0.000

   8   3s1/2 -1/2  -1  11      -4.49814731       -29949.150    -1.000
   8   3s1/2  1/2  -1   3      -4.49855189        29949.556     1.000
                                                      0.406    -0.000

   8   3p3/2 -3/2  -2  14      -2.39066551        -4286.890    -1.000
   8   3p3/2 -1/2  -2   3      -2.39079623        -1422.842    -0.338
   8   3p1/2 -1/2   1   5      -2.46769210        -7572.773     0.338
   8   3p3/2  1/2  -2   3      -2.39092740         1435.208     0.329
   8   3p1/2  1/2   1   3      -2.46756035         7560.315    -0.328
   8   3p3/2  3/2  -2   3      -2.39105902         4286.982     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.576
                                      (S)            -0.579
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000041


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317758617
                  INT       -0.0317758617     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023069
                  INT       -0.0000023069     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000775
                  INT        0.0000000775     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358679466
                  INT       -0.0358679466     RAT   1.0000000000
 IT   2  spin     DNS        0.0000082232
                  INT        0.0000082232     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000021939
                  INT       -0.0000021939     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139134290
                  INT       -0.0139134290     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000761870
                  INT       -0.0000761870     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024204
                  INT        0.0000024204     RAT   1.0000000000
 IT   4  charge   DNS        0.0064047866
                  INT        0.0064047866     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001398916
                  INT       -0.0001398916     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000009256
                  INT        0.0000009256     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305259
                  INT       -0.0322305259     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000013668
                  INT       -0.0000013668     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000177
                  INT       -0.0000000177     RAT   0.9999999997
 IT   6  charge   DNS       -0.0443874402
                  INT       -0.0443874402     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000138889
                  INT       -0.0000138889     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011510
                  INT        0.0000011510     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304582745
                  INT       -0.0304582745     RAT   1.0000000000
 IT   7  spin     DNS        0.0000407028
                  INT        0.0000407028     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000023708
                  INT       -0.0000023708     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100208046
                  INT       -0.0100208046     RAT   1.0000000000
 IT   8  spin     DNS        0.0001686201
                  INT        0.0001686201     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000046656
                  INT       -0.0000046656     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000199067
 <SCF>:     TOTDOSEF    33.2291178951  TOTDOSEFX   33.2291178951

 <CHRDNS>:  TOTNOS       9.0000199067  DQ           0.0000199067
 <CHRDNS>:  TOTDOS      33.2291178951  TOTDOSX     33.2291178951


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001991 els.
 E_F CORRECTION     -0.00000060
 NEW FERMI ENERGY    0.69801116


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.06 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0005   0.0000  -0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   4.0081   2.9820    0.0006   0.0000  -0.00004 -0.00000    -0.06 v+c   -0.06
 E_band         1.28434529 [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    0.2140   0.5617   -0.0001  -0.0000   0.00000  0.00000    -0.03 s      0.00
  p    2.7861   0.6779   -0.0006   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.9155   2.5988   -0.0137  -0.0001   0.00058 -0.00001    -0.00 cor    0.00
  f    0.4069   0.0669    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  19.3225   3.9053   -0.0142  -0.0000   0.00057 -0.00001    -0.03 v+c   -0.03
 E_band         2.19887479 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.15 s      0.17
  p    2.6327   0.7423   -0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6744   3.5891   -0.0121  -0.0015   0.00022  0.00003     0.01 cor    0.17
  f    0.3911   0.0637    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.9076   4.9988   -0.0124  -0.0016   0.00022  0.00002    -0.14 v+c    0.03
 E_band         2.84807448 [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    0.2104   0.6355   -0.0000  -0.0001   0.00000  0.00000    -0.31 s      0.45
  p    2.5868   0.7805   -0.0003  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   19.1435   4.6023    0.0074  -0.0044  -0.00150  0.00004     0.03 cor    0.45
  f    0.3761   0.0608    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  22.3168   6.0791    0.0072  -0.0045  -0.00150  0.00004    -0.28 v+c    0.17
 E_band         3.49028101 [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    0.2243   1.0450    0.0001   0.0000  -0.00000 -0.00000     0.05 s      0.00
  p    1.6941   1.5403    0.0002   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0003  -0.0000   0.00004  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.2296   3.0006   -0.0001  -0.0000   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27502059 [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    0.2362   0.5564    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.5115   0.7053    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   13.7566   2.5937    0.0089   0.0001  -0.00038  0.00001     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  16.9130   3.9231    0.0092   0.0000  -0.00039  0.00001     0.02 v+c   -0.00
 E_band         2.17647263 [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    0.2353   0.5977    0.0001   0.0000  -0.00000 -0.00000     0.11 s     -0.15
  p    2.3912   0.7663    0.0003   0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.0724   3.5866    0.0126   0.0013  -0.00028 -0.00002    -0.01 cor   -0.15
  f    0.3922   0.0647   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.0911   5.0153    0.0129   0.0013  -0.00028 -0.00002     0.10 v+c   -0.05
 E_band         2.82226961 [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    0.2392   0.6275    0.0001   0.0001  -0.00000 -0.00000     0.36 s     -0.58
  p    2.3663   0.8006    0.0002   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.9614   4.6061    0.0008   0.0056   0.00205 -0.00007    -0.05 cor   -0.58
  f    0.3767   0.0618   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.9435   6.0960    0.0010   0.0057   0.00205 -0.00007     0.31 v+c   -0.26
 E_band         3.47091249 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2291   9.0000             0.0002           -0.00001
 E_band         4.89050375 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992660432445     
 <SCF>:   QEL    21.905343713992202     
 <SCF>:   QEL    22.998846359347329     
 <SCF>:   QEL    24.079076361374753     
 <SCF>:   QEL    13.000618997066546     
 <SCF>:   QEL    21.923124446726437     
 <SCF>:   QEL    23.015333787990798     
 <SCF>:   QEL    24.095971607908975     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.3010D-06     B =  1.9540D-05
     rms-error for type  2:  V =  2.0233D-05     B =  1.8561D-05
     rms-error for type  3:  V =  1.0641D-05     B =  3.3323D-05
     rms-error for type  4:  V =  1.4961D-05     B =  2.7559D-05
     rms-error for type  5:  V =  4.6147D-06     B =  9.8986D-06
     rms-error for type  6:  V =  1.9661D-05     B =  3.5638D-05
     rms-error for type  7:  V =  3.5360D-06     B =  4.7877D-05
     rms-error for type  8:  V =  2.8833D-05     B =  4.4504D-05
     iter.  74     average:  V =  2.8833D-05     B =  4.7877D-05

     execution time for last iteration        11.121 sec


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


 *******************************************************************************
  74 ERR 0.288E-04 0.479E-04 EF  0.69801 -0.00000 D  33.229 M   0.0002  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393024     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631279     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142446     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038938     2     2    core     -
          V      3  23   2  s  1/2     -42.994443     2     4    core     -
          V      3  23   2  p  1/2     -36.118779
          V      3  23   2  p  3/2     -35.598488     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208875     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053927     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742173
          Cr     4  24   2  p  3/2     -40.108578     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402782     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641183     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048532     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128603
          V      7  23   2  p  3/2     -35.608312     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215221     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059918     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748190
          Cr     8  24   2  p  3/2     -40.114593     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302385      -345272.581    -0.997
   1   1s1/2  1/2  -1   1    -109.39302369       345272.581     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482998       -23341.048    -1.000
   1   2s1/2  1/2  -1   2      -6.75482985        23341.048     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563646        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563642        -1181.611    -0.333
   1   2p1/2 -1/2   1   6      -3.99796796        -6006.770     0.333
   1   2p3/2  1/2  -2   6      -3.96563637         1181.603     0.333
   1   2p1/2  1/2   1   2      -3.99796800         6006.778    -0.333
   1   2p3/2  3/2  -2   2      -3.96563633         3544.822     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    -355.63127843     -1761354.998    -0.992
   2   1s1/2  1/2  -1   1    -355.63127860      1761354.997     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14244537      -154129.507    -0.999
   2   2s1/2  1/2  -1   2     -38.14244599       154129.505     0.999
                                                     -0.003     0.000

   2   2p3/2 -3/2  -2  10     -31.27523566       -25846.293    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523585        -8615.421    -0.333
   2   2p1/2 -1/2   1   5     -31.69823339       -45067.802     0.332
   2   2p3/2  1/2  -2   7     -31.27523604         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.69823320        45067.783    -0.332
   2   2p3/2  3/2  -2   1     -31.27523623        25846.293     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812787       -21231.834    -1.000
   2   3s1/2  1/2  -1   2      -3.37813004        21231.832     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64561060        -2968.832    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561138         -989.570    -0.333
   2   3p1/2 -1/2   1   5      -1.69375946        -5191.358     0.333
   2   3p3/2  1/2  -2   2      -1.64561215          989.651     0.333
   2   3p1/2  1/2   1   2      -1.69375869         5191.278    -0.333
   2   3p3/2  3/2  -2   2      -1.64561293         2968.832     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: -0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893804     -2023733.396    -0.991
   3   1s1/2  1/2  -1   1    -392.03893816      2023733.398     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99445521      -180157.887    -0.998
   3   2s1/2  1/2  -1   2     -42.99443112       180158.021     0.998
                                                      0.134    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849701       -30276.054    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849072       -10092.328    -0.333
   3   2p1/2 -1/2   1   5     -36.11877601       -53013.124     0.332
   3   2p3/2  1/2  -2   2     -35.59848443        10091.715     0.333
   3   2p1/2  1/2   1   2     -36.11878217        53013.714    -0.332
   3   2p3/2  3/2  -2   2     -35.59847815        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94023444       -25395.443    -1.000
   3   3s1/2  1/2  -1   3      -3.94017209        25395.398     1.000
                                                     -0.045     0.000

   3   3p3/2 -3/2  -2  14      -2.02228312        -3601.043    -1.000
   3   3p3/2 -1/2  -2   3      -2.02226283        -1201.349    -0.332
   3   3p1/2 -1/2   1   5      -2.08370972        -6324.186     0.332
   3   3p3/2  1/2  -2   3      -2.02224255         1199.346     0.334
   3   3p1/2  1/2   1   3      -2.08373007         6326.200    -0.334
   3   3p3/2  3/2  -2   3      -2.02222228         3601.033     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.091
                                      (S)             0.092
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000016

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887526     -2312160.305    -0.990
   4   1s1/2  1/2  -1   1    -430.20887488      2312160.315     0.990
                                                      0.010    -0.000

   4   2s1/2 -1/2  -1   7     -48.05395806      -209109.309    -0.998
   4   2s1/2  1/2  -1   2     -48.05389638       209109.653     0.998
                                                      0.343    -0.000

   4   2p3/2 -3/2  -2   9     -40.10860220       -35186.594    -0.998
   4   2p3/2 -1/2  -2   4     -40.10858609       -11729.625    -0.333
   4   2p1/2 -1/2   1   5     -40.74216477       -61882.535     0.332
   4   2p3/2  1/2  -2   3     -40.10856997        11728.124     0.333
   4   2p1/2  1/2   1   3     -40.74218053        61883.977    -0.332
   4   2p3/2  3/2  -2   2     -40.10855386        35186.652     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49315700       -29943.463    -1.000
   4   3s1/2  1/2  -1   3      -4.49301279        29943.310     1.000
                                                     -0.153     0.000

   4   3p3/2 -3/2  -2  14      -2.38596566        -4285.374    -1.000
   4   3p3/2 -1/2  -2   4      -2.38591894        -1430.658    -0.332
   4   3p1/2 -1/2   1   5      -2.46260151        -7561.698     0.331
   4   3p3/2  1/2  -2   3      -2.38587228         1426.258     0.335
   4   3p1/2  1/2   1   3      -2.46264839         7566.133    -0.335
   4   3p3/2  3/2  -2   3      -2.38582567         4285.339     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.199
                                      (S)             0.200
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000015

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278146      -345274.068    -0.997
   5   1s1/2  1/2  -1   1    -109.40278171       345274.068     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206176       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206202        23346.380     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97294003        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294013        -1182.023    -0.333
   5   2p1/2 -1/2   1   6      -4.00528434        -6008.924     0.333
   5   2p3/2  1/2  -2   2      -3.97294023         1182.042     0.333
   5   2p1/2  1/2   1   2      -4.00528424         6008.905    -0.333
   5   2p3/2  3/2  -2   2      -3.97294034         3546.099     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    -355.64118284     -1761354.291    -0.992
   6   1s1/2  1/2  -1   1    -355.64118269      1761354.291     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322148      -154129.084    -0.999
   6   2s1/2  1/2  -1   2     -38.15322527       154129.062     0.999
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2  10     -31.28592095       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592193        -8615.305    -0.333
   6   2p1/2 -1/2   1   5     -31.70891568       -45067.432     0.332
   6   2p3/2  1/2  -2   6     -31.28592291         8615.405     0.333
   6   2p1/2  1/2   1   2     -31.70891472        45067.335    -0.332
   6   2p3/2  3/2  -2   2     -31.28592389        25846.063     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626238       -21246.352    -1.000
   6   3s1/2  1/2  -1   3      -3.38627352        21246.357     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299513        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299878         -990.534    -0.333
   6   3p1/2 -1/2   1   5      -1.70121772        -5197.198     0.333
   6   3p3/2  1/2  -2   3      -1.65300242          990.912     0.333
   6   3p1/2  1/2   1   3      -1.70121406         5196.819    -0.333
   6   3p3/2  3/2  -2   3      -1.65300606         2972.170     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          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    -392.04853201     -2023733.500    -0.991
   7   1s1/2  1/2  -1   1    -392.04853197      2023733.497     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00428964      -180158.072    -0.998
   7   2s1/2  1/2  -1   2     -43.00431205       180157.947     0.998
                                                     -0.124     0.000

   7   2p3/2 -3/2  -2   9     -35.60830370       -30276.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830956       -10091.718    -0.333
   7   2p1/2 -1/2   1   5     -36.12860560       -53013.589     0.332
   7   2p3/2  1/2  -2   2     -35.60831541        10092.289     0.333
   7   2p1/2  1/2   1   2     -36.12859986        53013.039    -0.332
   7   2p3/2  3/2  -2   2     -35.60832127        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94827276       -25406.478    -1.000
   7   3s1/2  1/2  -1   3      -3.94833074        25406.519     1.000
                                                      0.041    -0.000

   7   3p3/2 -3/2  -2  14      -2.02979711        -3603.723    -1.000
   7   3p3/2 -1/2  -2   3      -2.02981598        -1200.312    -0.334
   7   3p1/2 -1/2   1   5      -2.09135717        -6330.706     0.334
   7   3p3/2  1/2  -2   3      -2.02983485         1202.176     0.332
   7   3p1/2  1/2   1   3      -2.09133823         6328.832    -0.332
   7   3p3/2  3/2  -2   3      -2.02985373         3603.733     1.000
                                                      0.000    -0.000

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


          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    -430.21522120     -2312161.418    -0.990
   8   1s1/2  1/2  -1   1    -430.21522145      2312161.409     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.05988853      -209110.160    -0.998
   8   2s1/2  1/2  -1   2     -48.05994701       209109.834     0.998
                                                     -0.326     0.000

   8   2p3/2 -3/2  -2   9     -40.11457017       -35186.775    -0.998
   8   2p3/2 -1/2  -2   4     -40.11458543       -11728.206    -0.333
   8   2p1/2 -1/2   1   5     -40.74819776       -61884.159     0.332
   8   2p3/2  1/2  -2   3     -40.11460069        11729.627     0.333
   8   2p1/2  1/2   1   2     -40.74818284        61882.794    -0.332
   8   2p3/2  3/2  -2   2     -40.11461595        35186.720     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49828086       -29949.268    -1.000
   8   3s1/2  1/2  -1   3      -4.49841860        29949.406     1.000
                                                      0.138    -0.000

   8   3p3/2 -3/2  -2  14      -2.39079541        -4286.917    -1.000
   8   3p3/2 -1/2  -2   3      -2.39084002        -1426.878    -0.335
   8   3p1/2 -1/2   1   5      -2.46764833        -7568.701     0.335
   8   3p3/2  1/2  -2   3      -2.39088468         1431.088     0.332
   8   3p1/2  1/2   1   3      -2.46760347         7564.459    -0.331
   8   3p3/2  3/2  -2   3      -2.39092939         4286.948     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000014


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317758559
                  INT       -0.0317758559     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007700
                  INT       -0.0000007700     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000351
                  INT        0.0000000351     RAT   1.0000000008
 IT   2  charge   DNS       -0.0358679565
                  INT       -0.0358679565     RAT   1.0000000000
 IT   2  spin     DNS        0.0000066587
                  INT        0.0000066587     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008617
                  INT       -0.0000008617     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139134925
                  INT       -0.0139134925     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000322494
                  INT       -0.0000322494     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012364
                  INT        0.0000012364     RAT   1.0000000000
 IT   4  charge   DNS        0.0064048417
                  INT        0.0064048417     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000573256
                  INT       -0.0000573256     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004359
                  INT        0.0000004359     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322305166
                  INT       -0.0322305166     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003164
                  INT       -0.0000003164     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000102
                  INT       -0.0000000102     RAT   1.0000000019
 IT   6  charge   DNS       -0.0443874897
                  INT       -0.0443874897     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000045980
                  INT       -0.0000045980     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005761
                  INT        0.0000005761     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583326
                  INT       -0.0304583326     RAT   1.0000000000
 IT   7  spin     DNS        0.0000220474
                  INT        0.0000220474     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010794
                  INT       -0.0000010794     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100207388
                  INT       -0.0100207388     RAT   1.0000000000
 IT   8  spin     DNS        0.0000640313
                  INT        0.0000640313     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000017003
                  INT       -0.0000017003     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000197460
 <SCF>:     TOTDOSEF    33.2291515327  TOTDOSEFX   33.2291515327

 <CHRDNS>:  TOTNOS       9.0000197460  DQ           0.0000197460
 <CHRDNS>:  TOTDOS      33.2291515327  TOTDOSX     33.2291515327


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001975 els.
 E_F CORRECTION     -0.00000059
 NEW FERMI ENERGY    0.69801056


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.02 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0002   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0003   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28434372 [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    0.2140   0.5617   -0.0000   0.0000   0.00000  0.00000    -0.00 s     -0.01
  p    2.7861   0.6779   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.9155   2.5988   -0.0055   0.0000   0.00022 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.3225   3.9053   -0.0056   0.0000   0.00022 -0.00001    -0.00 v+c   -0.01
 E_band         2.19887184 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.6327   0.7423   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6744   3.5891   -0.0049  -0.0008   0.00002  0.00001     0.01 cor    0.09
  f    0.3911   0.0637    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.9076   4.9988   -0.0049  -0.0008   0.00002  0.00001    -0.06 v+c    0.03
 E_band         2.84807137 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.13 s      0.20
  p    2.5868   0.7805   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1435   4.6023    0.0031  -0.0019  -0.00069  0.00002     0.02 cor    0.20
  f    0.3761   0.0608    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  22.3168   6.0791    0.0031  -0.0019  -0.00070  0.00002    -0.12 v+c    0.08
 E_band         3.49027935 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.6941   1.5403    0.0001   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.27501882 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.5115   0.7053    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7566   2.5937    0.0040   0.0001  -0.00017  0.00000     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9130   3.9231    0.0042   0.0001  -0.00017  0.00000     0.02 v+c    0.00
 E_band         2.17646964 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.3912   0.7663    0.0002   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0724   3.5866    0.0055   0.0007  -0.00011 -0.00001    -0.01 cor   -0.09
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0911   5.0153    0.0057   0.0007  -0.00011 -0.00001     0.06 v+c   -0.03
 E_band         2.82226676 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.13 s     -0.20
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9614   4.6061    0.0011   0.0020   0.00067 -0.00002    -0.02 cor   -0.20
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9436   6.0960    0.0013   0.0020   0.00067 -0.00002     0.11 v+c   -0.09
 E_band         3.47091218 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2292   9.0000             0.0000           -0.00000
 E_band         4.89049945 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992706111312     
 <SCF>:   QEL    21.905341718318656     
 <SCF>:   QEL    22.998845142851472     
 <SCF>:   QEL    24.079078565752049     
 <SCF>:   QEL    13.000618392616042     
 <SCF>:   QEL    21.923122428340431     
 <SCF>:   QEL    23.015333270733407     
 <SCF>:   QEL    24.095975531118231     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09598   0.09598  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885172

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  9.6723D-06     B =  1.3169D-05
     rms-error for type  2:  V =  4.0956D-06     B =  2.0997D-05
     rms-error for type  3:  V =  2.0532D-05     B =  2.9513D-05
     rms-error for type  4:  V =  1.6754D-05     B =  1.5184D-05
     rms-error for type  5:  V =  1.3525D-05     B =  6.1957D-06
     rms-error for type  6:  V =  4.9026D-06     B =  3.2418D-05
     rms-error for type  7:  V =  4.0522D-06     B =  3.6562D-05
     rms-error for type  8:  V =  1.7611D-05     B =  1.0168D-05
     iter.  75     average:  V =  2.0532D-05     B =  3.6562D-05

     execution time for last iteration        11.108 sec


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


 *******************************************************************************
  75 ERR 0.205E-04 0.366E-04 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885172    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393024     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631282     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142447     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698235
          Ti     2  22   2  p  3/2     -31.275237     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038942     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118780
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208882     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053930     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742176
          Cr     4  24   2  p  3/2     -40.108581     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402781     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641185     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153224     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708916
          Ti     6  22   2  p  3/2     -31.285923     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048535     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215228     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748193
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302376      -345272.581    -0.997
   1   1s1/2  1/2  -1   1    -109.39302353       345272.581     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482983       -23341.049    -1.000
   1   2s1/2  1/2  -1   2      -6.75482963        23341.048     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563633        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563626        -1181.614    -0.333
   1   2p1/2 -1/2   1   6      -3.99796778        -6006.767     0.333
   1   2p3/2  1/2  -2   2      -3.96563619         1181.601     0.333
   1   2p1/2  1/2   1   2      -3.99796785         6006.780    -0.333
   1   2p3/2  3/2  -2   2      -3.96563612         3544.822     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    -355.63128176     -1761355.001    -0.992
   2   1s1/2  1/2  -1   1    -355.63128193      1761355.000     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14244671      -154129.510    -0.999
   2   2s1/2  1/2  -1   1     -38.14244684       154129.510     0.999
                                                      0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27523720       -25846.294    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523726        -8615.428    -0.333
   2   2p1/2 -1/2   1   5     -31.69823469       -45067.797     0.332
   2   2p3/2  1/2  -2   2     -31.27523732         8615.434     0.333
   2   2p1/2  1/2   1   2     -31.69823463        45067.791    -0.332
   2   2p3/2  3/2  -2   1     -31.27523738        25846.294     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812857       -21231.835    -1.000
   2   3s1/2  1/2  -1   2      -3.37812933        21231.832     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.64561128        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561160         -989.594    -0.333
   2   3p1/2 -1/2   1   5      -1.69375923        -5191.334     0.333
   2   3p3/2  1/2  -2   2      -1.64561192          989.627     0.333
   2   3p1/2  1/2   1   2      -1.69375892         5191.302    -0.333
   2   3p3/2  3/2  -2   2      -1.64561224         2968.832     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894148     -2023733.399    -0.991
   3   1s1/2  1/2  -1   1    -392.03894158      2023733.402     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99445817      -180157.881    -0.998
   3   2s1/2  1/2  -1   2     -42.99443037       180158.035     0.998
                                                      0.155    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849984       -30276.054    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849258       -10092.376    -0.333
   3   2p1/2 -1/2   1   5     -36.11877693       -53013.080     0.332
   3   2p3/2  1/2  -2   3     -35.59848532        10091.668     0.333
   3   2p1/2  1/2   1   2     -36.11878403        53013.761    -0.332
   3   2p3/2  3/2  -2   2     -35.59847805        30276.080     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94023917       -25395.447    -1.000
   3   3s1/2  1/2  -1   3      -3.94016720        25395.396     1.000
                                                     -0.051     0.000

   3   3p3/2 -3/2  -2  14      -2.02228776        -3601.044    -1.000
   3   3p3/2 -1/2  -2   3      -2.02226432        -1201.505    -0.332
   3   3p1/2 -1/2   1   5      -2.08370809        -6324.030     0.332
   3   3p3/2  1/2  -2   3      -2.02224091         1199.191     0.334
   3   3p1/2  1/2   1   3      -2.08373158         6326.356    -0.334
   3   3p3/2  3/2  -2   3      -2.02221751         3601.032     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000019

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20888214     -2312160.310    -0.990
   4   1s1/2  1/2  -1   1    -430.20888167      2312160.323     0.990
                                                      0.013    -0.000

   4   2s1/2 -1/2  -1   7     -48.05396811      -209109.276    -0.998
   4   2s1/2  1/2  -1   2     -48.05389136       209109.703     0.998
                                                      0.427    -0.000

   4   2p3/2 -3/2  -2   9     -40.10861111       -35186.589    -0.998
   4   2p3/2 -1/2  -2   4     -40.10859106       -11729.808    -0.333
   4   2p1/2 -1/2   1   5     -40.74216590       -61882.362     0.332
   4   2p3/2  1/2  -2   3     -40.10857101        11727.941     0.333
   4   2p1/2  1/2   1   3     -40.74218550        61884.156    -0.332
   4   2p3/2  3/2  -2   2     -40.10855096        35186.661     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49317465       -29943.484    -1.000
   4   3s1/2  1/2  -1   3      -4.49299514        29943.294     1.000
                                                     -0.190     0.000

   4   3p3/2 -3/2  -2  14      -2.38598280        -4285.379    -1.000
   4   3p3/2 -1/2  -2   4      -2.38592462        -1431.200    -0.331
   4   3p1/2 -1/2   1   5      -2.46259580        -7561.153     0.331
   4   3p3/2  1/2  -2   3      -2.38586652         1425.723     0.335
   4   3p1/2  1/2   1   3      -2.46265416         7566.673    -0.335
   4   3p3/2  3/2  -2   3      -2.38580852         4285.336     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.248
                                      (S)             0.249
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000019

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278116      -345274.067    -0.997
   5   1s1/2  1/2  -1   1    -109.40278145       345274.067     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206164       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206194        23346.380     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293991        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294002        -1182.022    -0.333
   5   2p1/2 -1/2   1   6      -4.00528425        -6008.925     0.333
   5   2p3/2  1/2  -2   2      -3.97294014         1182.044     0.333
   5   2p1/2  1/2   1   2      -4.00528413         6008.903    -0.333
   5   2p3/2  3/2  -2   2      -3.97294026         3546.099     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    -355.64118557     -1761354.294    -0.992
   6   1s1/2  1/2  -1   1    -355.64118538      1761354.294     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322226      -154129.088    -0.999
   6   2s1/2  1/2  -1   2     -38.15322603       154129.066     0.999
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2  10     -31.28592195       -25846.068    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592292        -8615.306    -0.333
   6   2p1/2 -1/2   1   5     -31.70891666       -45067.433     0.332
   6   2p3/2  1/2  -2   6     -31.28592388         8615.405     0.333
   6   2p1/2  1/2   1   2     -31.70891572        45067.337    -0.332
   6   2p3/2  3/2  -2   2     -31.28592485        25846.064     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626238       -21246.353    -1.000
   6   3s1/2  1/2  -1   3      -3.38627341        21246.357     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299516        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299876         -990.537    -0.333
   6   3p1/2 -1/2   1   5      -1.70121765        -5197.196     0.333
   6   3p3/2  1/2  -2   3      -1.65300235          990.910     0.333
   6   3p1/2  1/2   1   3      -1.70121405         5196.821    -0.333
   6   3p3/2  3/2  -2   3      -1.65300594         2972.170     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.017
                                      (S)            -0.017
  *********************************************************


          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    -392.04853523     -2023733.503    -0.991
   7   1s1/2  1/2  -1   1    -392.04853517      2023733.500     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00428942      -180158.082    -0.998
   7   2s1/2  1/2  -1   2     -43.00431431       180157.944     0.998
                                                     -0.138     0.000

   7   2p3/2 -3/2  -2   9     -35.60830400       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831050       -10091.686    -0.333
   7   2p1/2 -1/2   1   5     -36.12860721       -53013.621     0.332
   7   2p3/2  1/2  -2   2     -35.60831701        10092.321     0.333
   7   2p1/2  1/2   1   2     -36.12860084        53013.011    -0.332
   7   2p3/2  3/2  -2   2     -35.60832352        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94826950       -25406.476    -1.000
   7   3s1/2  1/2  -1   3      -3.94833388        25406.522     1.000
                                                      0.046    -0.000

   7   3p3/2 -3/2  -2  14      -2.02979393        -3603.723    -1.000
   7   3p3/2 -1/2  -2   3      -2.02981487        -1200.209    -0.334
   7   3p1/2 -1/2   1   5      -2.09135816        -6330.809     0.334
   7   3p3/2  1/2  -2   3      -2.02983583         1202.279     0.332
   7   3p1/2  1/2   1   3      -2.09133714         6328.728    -0.332
   7   3p3/2  3/2  -2   3      -2.02985680         3603.733     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.095
                                      (S)            -0.095
  *********************************************************


          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    -430.21522738     -2312161.426    -0.990
   8   1s1/2  1/2  -1   1    -430.21522774      2312161.413     0.990
                                                     -0.013     0.000

   8   2s1/2 -1/2  -1   7     -48.05987928      -209110.231    -0.998
   8   2s1/2  1/2  -1   2     -48.05996033       209109.779     0.998
                                                     -0.452     0.000

   8   2p3/2 -3/2  -2   9     -40.11456384       -35186.788    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458499       -11727.932    -0.333
   8   2p1/2 -1/2   1   5     -40.74820320       -61884.426     0.332
   8   2p3/2  1/2  -2   3     -40.11460615        11729.902     0.333
   8   2p1/2  1/2   1   3     -40.74818251        61882.533    -0.332
   8   2p3/2  3/2  -2   2     -40.11462731        35186.712     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49825423       -29949.243    -1.000
   8   3s1/2  1/2  -1   3      -4.49844499        29949.434     1.000
                                                      0.192    -0.000

   8   3p3/2 -3/2  -2  14      -2.39076952        -4286.911    -1.000
   8   3p3/2 -1/2  -2   3      -2.39083126        -1426.073    -0.335
   8   3p1/2 -1/2   1   5      -2.46765690        -7569.512     0.335
   8   3p3/2  1/2  -2   3      -2.39089311         1431.903     0.331
   8   3p1/2  1/2   1   3      -2.46759478         7563.638    -0.331
   8   3p3/2  3/2  -2   3      -2.39095505         4286.954     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.271
                                      (S)            -0.273
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000019


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757790
                  INT       -0.0317757790     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010608
                  INT       -0.0000010608     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000425
                  INT        0.0000000425     RAT   1.0000000020
 IT   2  charge   DNS       -0.0358684411
                  INT       -0.0358684411     RAT   1.0000000000
 IT   2  spin     DNS        0.0000067750
                  INT        0.0000067750     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000011152
                  INT       -0.0000011152     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137408
                  INT       -0.0139137408     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000407661
                  INT       -0.0000407661     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000014628
                  INT        0.0000014628     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049831
                  INT        0.0064049831     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000734112
                  INT       -0.0000734112     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000005275
                  INT        0.0000005275     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322304730
                  INT       -0.0322304730     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005255
                  INT       -0.0000005255     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000116
                  INT       -0.0000000116     RAT   1.0000000039
 IT   6  charge   DNS       -0.0443876345
                  INT       -0.0443876345     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000064308
                  INT       -0.0000064308     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006889
                  INT        0.0000006889     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583566
                  INT       -0.0304583566     RAT   1.0000000000
 IT   7  spin     DNS        0.0000253896
                  INT        0.0000253896     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000013136
                  INT       -0.0000013136     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206219
                  INT       -0.0100206219     RAT   1.0000000000
 IT   8  spin     DNS        0.0000847101
                  INT        0.0000847101     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000022833
                  INT       -0.0000022833     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999969198
 <SCF>:     TOTDOSEF    33.2293657113  TOTDOSEFX   33.2293657113

 <CHRDNS>:  TOTNOS       8.9999969198  DQ          -0.0000030802
 <CHRDNS>:  TOTDOS      33.2293657113  TOTDOSX     33.2293657113


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000308 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.03 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0003   0.0000  -0.00002  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0004   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28434399 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.7861   0.6779   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0071   0.0000   0.00029 -0.00001    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0073   0.0000   0.00029 -0.00001    -0.01 v+c   -0.01
 E_band         2.19887270 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.08 s      0.11
  p    2.6327   0.7423   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0062  -0.0009   0.00007  0.00002     0.01 cor    0.11
  f    0.3911   0.0637    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0064  -0.0009   0.00006  0.00002    -0.08 v+c    0.03
 E_band         2.84807205 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.17 s      0.25
  p    2.5869   0.7805   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0040  -0.0024  -0.00085  0.00002     0.02 cor    0.25
  f    0.3761   0.0608    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0039  -0.0024  -0.00085  0.00002    -0.15 v+c    0.10
 E_band         3.49027963 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.6941   1.5403    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0001  -0.0000   0.00003  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00001 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00003  0.00000     0.03 v+c    0.03
 E_band         1.27501916 [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    0.2362   0.5564    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.5115   0.7053    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0049   0.0001  -0.00021  0.00000     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0000  -0.0000   0.00001 -0.00000    0.00
 sum  16.9131   3.9231    0.0052   0.0001  -0.00021  0.00000     0.02 v+c    0.00
 E_band         2.17647037 [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    0.2353   0.5977    0.0001   0.0000  -0.00000 -0.00000     0.07 s     -0.10
  p    2.3913   0.7663    0.0002   0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0069   0.0008  -0.00014 -0.00001    -0.01 cor   -0.09
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0071   0.0008  -0.00014 -0.00001     0.06 v+c   -0.03
 E_band         2.82226721 [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    0.2392   0.6275    0.0001   0.0000  -0.00000 -0.00000     0.17 s     -0.27
  p    2.3663   0.8006    0.0002   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0010   0.0027   0.00095 -0.00003    -0.02 cor   -0.27
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0012   0.0028   0.00095 -0.00003     0.15 v+c   -0.12
 E_band         3.47091130 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000             0.0001           -0.00000
 E_band         4.89050013 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992718254286     
 <SCF>:   QEL    21.905342740179520     
 <SCF>:   QEL    22.998845724748797     
 <SCF>:   QEL    24.079078186509669     
 <SCF>:   QEL    13.000618694182940     
 <SCF>:   QEL    21.923123194140199     
 <SCF>:   QEL    23.015333367174712     
 <SCF>:   QEL    24.095973256977281     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  7.5402D-06     B =  1.3465D-05
     rms-error for type  2:  V =  1.0449D-05     B =  2.0103D-05
     rms-error for type  3:  V =  1.6010D-05     B =  2.9800D-05
     rms-error for type  4:  V =  9.1472D-06     B =  1.6167D-05
     rms-error for type  5:  V =  8.2812D-06     B =  6.2049D-06
     rms-error for type  6:  V =  8.5922D-06     B =  3.1492D-05
     rms-error for type  7:  V =  2.5181D-06     B =  3.6925D-05
     rms-error for type  8:  V =  8.0563D-06     B =  1.4495D-05
     iter.  76     average:  V =  1.6010D-05     B =  3.6925D-05

     execution time for last iteration        11.073 sec


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


 *******************************************************************************
  76 ERR 0.160E-04 0.369E-04 EF  0.69801  0.00000 D  33.229 M   0.0001  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393023     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631279     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142446     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038938     2     2    core     -
          V      3  23   2  s  1/2     -42.994443     2     4    core     -
          V      3  23   2  p  1/2     -36.118779
          V      3  23   2  p  3/2     -35.598487     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208875     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053927     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742172
          Cr     4  24   2  p  3/2     -40.108578     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402781     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641182     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048532     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128602
          V      7  23   2  p  3/2     -35.608312     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215221     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059917     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748190
          Cr     8  24   2  p  3/2     -40.114592     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302342      -345272.581    -0.997
   1   1s1/2  1/2  -1   1    -109.39302323       345272.580     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482996       -23341.048    -1.000
   1   2s1/2  1/2  -1   2      -6.75482980        23341.048     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563644        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563639        -1181.612    -0.333
   1   2p1/2 -1/2   1   6      -3.99796792        -6006.769     0.333
   1   2p3/2  1/2  -2   5      -3.96563633         1181.602     0.333
   1   2p1/2  1/2   1   2      -3.99796797         6006.779    -0.333
   1   2p3/2  3/2  -2   2      -3.96563628         3544.822     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    -355.63127842     -1761354.998    -0.992
   2   1s1/2  1/2  -1   1    -355.63127858      1761354.997     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14244534      -154129.507    -0.999
   2   2s1/2  1/2  -1   2     -38.14244578       154129.505     0.999
                                                     -0.002     0.000

   2   2p3/2 -3/2  -2  10     -31.27523563       -25846.293    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523577        -8615.424    -0.333
   2   2p1/2 -1/2   1   5     -31.69823326       -45067.799     0.332
   2   2p3/2  1/2  -2   7     -31.27523591         8615.438     0.333
   2   2p1/2  1/2   1   2     -31.69823312        45067.785    -0.332
   2   2p3/2  3/2  -2   1     -31.27523605        25846.293     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812816       -21231.834    -1.000
   2   3s1/2  1/2  -1   2      -3.37812981        21231.832     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64561089        -2968.832    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561150         -989.579    -0.333
   2   3p1/2 -1/2   1   5      -1.69375941        -5191.349     0.333
   2   3p3/2  1/2  -2   2      -1.64561210          989.642     0.333
   2   3p1/2  1/2   1   2      -1.69375881         5191.287    -0.333
   2   3p3/2  3/2  -2   2      -1.64561271         2968.832     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: -0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893770     -2023733.396    -0.991
   3   1s1/2  1/2  -1   1    -392.03893781      2023733.399     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99445517      -180157.884    -0.998
   3   2s1/2  1/2  -1   2     -42.99443027       180158.023     0.998
                                                      0.139    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849689       -30276.054    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849039       -10092.339    -0.333
   3   2p1/2 -1/2   1   5     -36.11877546       -53013.113     0.332
   3   2p3/2  1/2  -2   2     -35.59848388        10091.705     0.333
   3   2p1/2  1/2   1   2     -36.11878183        53013.724    -0.332
   3   2p3/2  3/2  -2   2     -35.59847738        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94023542       -25395.443    -1.000
   3   3s1/2  1/2  -1   3      -3.94017096        25395.397     1.000
                                                     -0.046     0.000

   3   3p3/2 -3/2  -2  14      -2.02228410        -3601.043    -1.000
   3   3p3/2 -1/2  -2   3      -2.02226312        -1201.383    -0.332
   3   3p1/2 -1/2   1   5      -2.08370932        -6324.151     0.332
   3   3p3/2  1/2  -2   3      -2.02224215         1199.312     0.334
   3   3p1/2  1/2   1   3      -2.08373036         6326.234    -0.334
   3   3p3/2  3/2  -2   3      -2.02222119         3601.032     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.095
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000017

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887500     -2312160.305    -0.990
   4   1s1/2  1/2  -1   1    -430.20887460      2312160.316     0.990
                                                      0.011    -0.000

   4   2s1/2 -1/2  -1   7     -48.05395993      -209109.296    -0.998
   4   2s1/2  1/2  -1   2     -48.05389370       209109.665     0.998
                                                      0.368    -0.000

   4   2p3/2 -3/2  -2   9     -40.10860357       -35186.591    -0.998
   4   2p3/2 -1/2  -2   4     -40.10858627       -11729.680    -0.333
   4   2p1/2 -1/2   1   5     -40.74216378       -61882.482     0.332
   4   2p3/2  1/2  -2   3     -40.10856897        11728.069     0.333
   4   2p1/2  1/2   1   3     -40.74218070        61884.030    -0.332
   4   2p3/2  3/2  -2   2     -40.10855167        35186.654     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49316233       -29943.468    -1.000
   4   3s1/2  1/2  -1   3      -4.49300739        29943.304     1.000
                                                     -0.164     0.000

   4   3p3/2 -3/2  -2  14      -2.38597085        -4285.375    -1.000
   4   3p3/2 -1/2  -2   4      -2.38592064        -1430.823    -0.331
   4   3p1/2 -1/2   1   5      -2.46259973        -7561.532     0.331
   4   3p3/2  1/2  -2   3      -2.38587050         1426.095     0.335
   4   3p1/2  1/2   1   3      -2.46265011         7566.297    -0.335
   4   3p3/2  3/2  -2   3      -2.38582042         4285.338     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.214
                                      (S)             0.215
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000016

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40278096      -345274.067    -0.997
   5   1s1/2  1/2  -1   1    -109.40278121       345274.067     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206172       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206199        23346.380     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293998        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294009        -1182.023    -0.333
   5   2p1/2 -1/2   1   6      -4.00528430        -6008.924     0.333
   5   2p3/2  1/2  -2   2      -3.97294020         1182.043     0.333
   5   2p1/2  1/2   1   2      -4.00528420         6008.904    -0.333
   5   2p3/2  3/2  -2   2      -3.97294030         3546.099     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    -355.64118247     -1761354.291    -0.992
   6   1s1/2  1/2  -1   1    -355.64118231      1761354.291     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322134      -154129.083    -0.999
   6   2s1/2  1/2  -1   2     -38.15322494       154129.062     0.999
                                                     -0.021     0.000

   6   2p3/2 -3/2  -2  10     -31.28592078       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592170        -8615.308    -0.333
   6   2p1/2 -1/2   1   5     -31.70891539       -45067.429     0.332
   6   2p3/2  1/2  -2   6     -31.28592263         8615.402     0.333
   6   2p1/2  1/2   1   2     -31.70891449        45067.338    -0.332
   6   2p3/2  3/2  -2   2     -31.28592356        25846.063     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626267       -21246.352    -1.000
   6   3s1/2  1/2  -1   3      -3.38627322        21246.356     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299542        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299887         -990.544    -0.333
   6   3p1/2 -1/2   1   5      -1.70121761        -5197.188     0.333
   6   3p3/2  1/2  -2   3      -1.65300232          990.902     0.333
   6   3p1/2  1/2   1   3      -1.70121416         5196.829    -0.333
   6   3p3/2  3/2  -2   3      -1.65300577         2972.170     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          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    -392.04853163     -2023733.500    -0.991
   7   1s1/2  1/2  -1   1    -392.04853158      2023733.497     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00428924      -180158.071    -0.998
   7   2s1/2  1/2  -1   2     -43.00431177       180157.946     0.998
                                                     -0.125     0.000

   7   2p3/2 -3/2  -2   9     -35.60830330       -30276.020    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830919       -10091.716    -0.333
   7   2p1/2 -1/2   1   5     -36.12860526       -53013.591     0.332
   7   2p3/2  1/2  -2   2     -35.60831508        10092.290     0.333
   7   2p1/2  1/2   1   2     -36.12859949        53013.038    -0.332
   7   2p3/2  3/2  -2   2     -35.60832097        30275.999     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94827256       -25406.477    -1.000
   7   3s1/2  1/2  -1   3      -3.94833085        25406.519     1.000
                                                      0.042    -0.000

   7   3p3/2 -3/2  -2  14      -2.02979693        -3603.723    -1.000
   7   3p3/2 -1/2  -2   3      -2.02981589        -1200.307    -0.334
   7   3p1/2 -1/2   1   5      -2.09135718        -6330.710     0.334
   7   3p3/2  1/2  -2   3      -2.02983486         1202.181     0.332
   7   3p1/2  1/2   1   3      -2.09133814         6328.827    -0.332
   7   3p3/2  3/2  -2   3      -2.02985384         3603.733     1.000
                                                      0.000    -0.000

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


          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    -430.21522039     -2312161.419    -0.990
   8   1s1/2  1/2  -1   1    -430.21522068      2312161.408     0.990
                                                     -0.010     0.000

   8   2s1/2 -1/2  -1   7     -48.05988411      -209110.179    -0.998
   8   2s1/2  1/2  -1   2     -48.05994998       209109.812     0.998
                                                     -0.367     0.000

   8   2p3/2 -3/2  -2   9     -40.11456651       -35186.779    -0.998
   8   2p3/2 -1/2  -2   4     -40.11458371       -11728.116    -0.333
   8   2p1/2 -1/2   1   5     -40.74819795       -61884.245     0.332
   8   2p3/2  1/2  -2   3     -40.11460090        11729.717     0.333
   8   2p1/2  1/2   1   2     -40.74818114        61882.707    -0.332
   8   2p3/2  3/2  -2   2     -40.11461810        35186.717     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49827209       -29949.258    -1.000
   8   3s1/2  1/2  -1   3      -4.49842711        29949.414     1.000
                                                      0.156    -0.000

   8   3p3/2 -3/2  -2  14      -2.39078689        -4286.915    -1.000
   8   3p3/2 -1/2  -2   3      -2.39083709        -1426.615    -0.335
   8   3p1/2 -1/2   1   5      -2.46765103        -7568.965     0.335
   8   3p3/2  1/2  -2   3      -2.39088734         1431.353     0.331
   8   3p1/2  1/2   1   3      -2.46760055         7564.191    -0.331
   8   3p3/2  3/2  -2   3      -2.39093767         4286.950     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.221
                                      (S)            -0.221
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000016


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757960
                  INT       -0.0317757960     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008511
                  INT       -0.0000008511     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000365
                  INT        0.0000000365     RAT   0.9999999992
 IT   2  charge   DNS       -0.0358683197
                  INT       -0.0358683197     RAT   1.0000000000
 IT   2  spin     DNS        0.0000064747
                  INT        0.0000064747     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000009327
                  INT       -0.0000009327     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136799
                  INT       -0.0139136799     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000347612
                  INT       -0.0000347612     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000012975
                  INT        0.0000012975     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049573
                  INT        0.0064049573     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000622027
                  INT       -0.0000622027     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004590
                  INT        0.0000004590     RAT   1.0000000001
 IT   5  charge   DNS       -0.0322304821
                  INT       -0.0322304821     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003863
                  INT       -0.0000003863     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000106
                  INT       -0.0000000106     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443875985
                  INT       -0.0443875985     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000051882
                  INT       -0.0000051882     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000006104
                  INT        0.0000006104     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583523
                  INT       -0.0304583523     RAT   1.0000000000
 IT   7  spin     DNS        0.0000227390
                  INT        0.0000227390     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011333
                  INT       -0.0000011333     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206525
                  INT       -0.0100206525     RAT   1.0000000000
 IT   8  spin     DNS        0.0000706274
                  INT        0.0000706274     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000018839
                  INT       -0.0000018839     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000022843
 <SCF>:     TOTDOSEF    33.2293175616  TOTDOSEFX   33.2293175616

 <CHRDNS>:  TOTNOS       9.0000022843  DQ           0.0000022843
 <CHRDNS>:  TOTDOS      33.2293175616  TOTDOSX     33.2293175616


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000228 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69801059


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.02 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.7169   0.3341    0.0002   0.0000  -0.00002  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0003   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.03
 E_band         1.28434381 [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    0.2140   0.5617   -0.0000   0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7861   0.6779   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0060   0.0000   0.00024 -0.00001    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0061   0.0000   0.00024 -0.00001    -0.00 v+c   -0.01
 E_band         2.19887247 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.6327   0.7423   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0053  -0.0008   0.00004  0.00001     0.01 cor    0.09
  f    0.3911   0.0637    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0053  -0.0008   0.00004  0.00001    -0.07 v+c    0.03
 E_band         2.84807176 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.14 s      0.22
  p    2.5869   0.7805   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1436   4.6023    0.0034  -0.0021  -0.00074  0.00002     0.02 cor    0.21
  f    0.3761   0.0608    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0034  -0.0021  -0.00074  0.00002    -0.13 v+c    0.09
 E_band         3.49027936 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.03 s      0.00
  p    1.6941   1.5403    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00002  0.00000     0.03 v+c    0.03
 E_band         1.27501894 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.5115   0.7053    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0043   0.0001  -0.00018  0.00000     0.00 cor   -0.02
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0045   0.0001  -0.00018  0.00000     0.02 v+c    0.00
 E_band         2.17647004 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.06 s     -0.09
  p    2.3913   0.7663    0.0002   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0059   0.0007  -0.00012 -0.00001    -0.01 cor   -0.09
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0061   0.0007  -0.00012 -0.00001     0.06 v+c   -0.03
 E_band         2.82226686 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.14 s     -0.22
  p    2.3663   0.8006    0.0002   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0011   0.0022   0.00076 -0.00003    -0.02 cor   -0.22
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0012   0.0023   0.00076 -0.00003     0.12 v+c   -0.10
 E_band         3.47091121 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89049963 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992712063004     
 <SCF>:   QEL    21.905342702900036     
 <SCF>:   QEL    22.998845741533970     
 <SCF>:   QEL    24.079078274473154     
 <SCF>:   QEL    13.000618566649500     
 <SCF>:   QEL    21.923122988451940     
 <SCF>:   QEL    23.015333272730064     
 <SCF>:   QEL    24.095973648808584     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  8.3472D-06     B =  1.2263D-05
     rms-error for type  2:  V =  1.0357D-05     B =  2.0121D-05
     rms-error for type  3:  V =  1.5254D-05     B =  2.8973D-05
     rms-error for type  4:  V =  9.9746D-06     B =  1.4425D-05
     rms-error for type  5:  V =  9.4323D-06     B =  5.4727D-06
     rms-error for type  6:  V =  6.8262D-06     B =  3.0271D-05
     rms-error for type  7:  V =  2.6461D-06     B =  3.4735D-05
     rms-error for type  8:  V =  3.6864D-06     B =  9.6693D-06
     iter.  77     average:  V =  1.5254D-05     B =  3.4735D-05

     execution time for last iteration        11.172 sec


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


 *******************************************************************************
  77 ERR 0.153E-04 0.347E-04 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393023     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965637     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631277     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142445     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275235     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038934     2     2    core     -
          V      3  23   2  s  1/2     -42.994441     2     4    core     -
          V      3  23   2  p  1/2     -36.118777
          V      3  23   2  p  3/2     -35.598485     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208868     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053924     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742169
          Cr     4  24   2  p  3/2     -40.108574     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402780     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641180     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153222     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708914
          Ti     6  22   2  p  3/2     -31.285921     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048528     2     2    core     -
          V      7  23   2  s  1/2     -43.004299     2     4    core     -
          V      7  23   2  p  1/2     -36.128600
          V      7  23   2  p  3/2     -35.608310     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215214     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059914     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748186
          Cr     8  24   2  p  3/2     -40.114589     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302271      -345272.579    -0.997
   1   1s1/2  1/2  -1   1    -109.39302263       345272.579     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75483012       -23341.048    -1.000
   1   2s1/2  1/2  -1   1      -6.75483007        23341.048     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563659        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563657        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796814        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563656         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796816         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563654         3544.822     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    -355.63127664     -1761354.996    -0.992
   2   1s1/2  1/2  -1   1    -355.63127677      1761354.996     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14244453      -154129.506    -0.999
   2   2s1/2  1/2  -1   2     -38.14244561       154129.501     0.999
                                                     -0.005     0.000

   2   2p3/2 -3/2  -2  10     -31.27523474       -25846.293    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523504        -8615.415    -0.333
   2   2p1/2 -1/2   1   5     -31.69823268       -45067.806     0.332
   2   2p3/2  1/2  -2   7     -31.27523534         8615.446     0.333
   2   2p1/2  1/2   1   2     -31.69823238        45067.776    -0.332
   2   2p3/2  3/2  -2   1     -31.27523565        25846.292     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812748       -21231.833    -1.000
   2   3s1/2  1/2  -1   2      -3.37813093        21231.832     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64561021        -2968.832    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561140         -989.549    -0.333
   2   3p1/2 -1/2   1   5      -1.69375989        -5191.379     0.333
   2   3p3/2  1/2  -2   2      -1.64561258          989.672     0.333
   2   3p1/2  1/2   1   2      -1.69375871         5191.257    -0.333
   2   3p3/2  3/2  -2   2      -1.64561377         2968.832     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893416     -2023733.394    -0.991
   3   1s1/2  1/2  -1   1    -392.03893428      2023733.396     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444996      -180157.899    -0.998
   3   2s1/2  1/2  -1   2     -42.99443187       180158.000     0.998
                                                      0.101    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849219       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848747       -10092.252    -0.333
   3   2p1/2 -1/2   1   5     -36.11877430       -53013.196     0.332
   3   2p3/2  1/2  -2   2     -35.59848275        10091.792     0.333
   3   2p1/2  1/2   1   2     -36.11877892        53013.638    -0.332
   3   2p3/2  3/2  -2   2     -35.59847803        30276.073     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94022660       -25395.435    -1.000
   3   3s1/2  1/2  -1   3      -3.94017978        25395.401     1.000
                                                     -0.034     0.000

   3   3p3/2 -3/2  -2  14      -2.02227551        -3601.042    -1.000
   3   3p3/2 -1/2  -2   3      -2.02226028        -1201.099    -0.333
   3   3p1/2 -1/2   1   5      -2.08371222        -6324.437     0.332
   3   3p3/2  1/2  -2   3      -2.02224506         1199.595     0.334
   3   3p1/2  1/2   1   3      -2.08372749         6325.949    -0.334
   3   3p3/2  3/2  -2   3      -2.02222984         3601.033     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (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    -430.20886843     -2312160.303    -0.990
   4   1s1/2  1/2  -1   1    -430.20886821      2312160.310     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394505      -209109.354    -0.998
   4   2s1/2  1/2  -1   2     -48.05390252       209109.590     0.998
                                                      0.237    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859080       -35186.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10857970       -11729.391    -0.333
   4   2p1/2 -1/2   1   5     -40.74216330       -61882.756     0.332
   4   2p3/2  1/2  -2   2     -40.10856859        11728.357     0.333
   4   2p1/2  1/2   1   2     -40.74217416        61883.749    -0.332
   4   2p3/2  3/2  -2   2     -40.10855749        35186.641     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49313465       -29943.436    -1.000
   4   3s1/2  1/2  -1   3      -4.49303517        29943.331     1.000
                                                     -0.105     0.000

   4   3p3/2 -3/2  -2  14      -2.38594398        -4285.368    -1.000
   4   3p3/2 -1/2  -2   3      -2.38591177        -1429.972    -0.332
   4   3p1/2 -1/2   1   5      -2.46260877        -7562.388     0.332
   4   3p3/2  1/2  -2   3      -2.38587958         1426.937     0.334
   4   3p1/2  1/2   1   3      -2.46264111         7565.447    -0.334
   4   3p3/2  3/2  -2   3      -2.38584741         4285.344     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.138
  *********************************************************


          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    -109.40278021      -345274.065    -0.997
   5   1s1/2  1/2  -1   1    -109.40278040       345274.065     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206186       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206206        23346.380     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97294012        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294020        -1182.025    -0.333
   5   2p1/2 -1/2   1   6      -4.00528439        -6008.921     0.333
   5   2p3/2  1/2  -2   2      -3.97294028         1182.040     0.333
   5   2p1/2  1/2   1   2      -4.00528431         6008.907    -0.333
   5   2p3/2  3/2  -2   2      -3.97294036         3546.099     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    -355.64117993     -1761354.289    -0.992
   6   1s1/2  1/2  -1   1    -355.64117983      1761354.289     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322085      -154129.078    -0.999
   6   2s1/2  1/2  -1   2     -38.15322400       154129.060     0.999
                                                     -0.018     0.000

   6   2p3/2 -3/2  -2  10     -31.28592003       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592084        -8615.313    -0.333
   6   2p1/2 -1/2   1   5     -31.70891441       -45067.422     0.332
   6   2p3/2  1/2  -2   6     -31.28592166         8615.396     0.333
   6   2p1/2  1/2   1   2     -31.70891361        45067.342    -0.332
   6   2p3/2  3/2  -2   2     -31.28592247        25846.063     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626348       -21246.353    -1.000
   6   3s1/2  1/2  -1   3      -3.38627277        21246.356     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299618        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299923         -990.565    -0.333
   6   3p1/2 -1/2   1   5      -1.70121757        -5197.167     0.333
   6   3p3/2  1/2  -2   3      -1.65300227          990.881     0.333
   6   3p1/2  1/2   1   3      -1.70121452         5196.850    -0.333
   6   3p3/2  3/2  -2   3      -1.65300532         2972.170     1.000
                                                      0.000    -0.000

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


          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    -392.04852795     -2023733.497    -0.991
   7   1s1/2  1/2  -1   1    -392.04852793      2023733.495     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00429018      -180158.053    -0.998
   7   2s1/2  1/2  -1   2     -43.00430757       180157.956     0.998
                                                     -0.097     0.000

   7   2p3/2 -3/2  -2   9     -35.60830343       -30276.017    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830798       -10091.781    -0.333
   7   2p1/2 -1/2   1   5     -36.12860271       -53013.526     0.332
   7   2p3/2  1/2  -2   2     -35.60831253        10092.225     0.333
   7   2p1/2  1/2   1   2     -36.12859826        53013.099    -0.332
   7   2p3/2  3/2  -2   2     -35.60831708        30276.001     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94827925       -25406.481    -1.000
   7   3s1/2  1/2  -1   3      -3.94832426        25406.513     1.000
                                                      0.032    -0.000

   7   3p3/2 -3/2  -2  14      -2.02980346        -3603.724    -1.000
   7   3p3/2 -1/2  -2   3      -2.02981811        -1200.519    -0.334
   7   3p1/2 -1/2   1   5      -2.09135506        -6330.496     0.334
   7   3p3/2  1/2  -2   3      -2.02983277         1201.967     0.333
   7   3p1/2  1/2   1   3      -2.09134036         6329.041    -0.332
   7   3p3/2  3/2  -2   3      -2.02984743         3603.731     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.066
                                      (S)            -0.067
  *********************************************************


          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    -430.21521374     -2312161.411    -0.990
   8   1s1/2  1/2  -1   1    -430.21521389      2312161.406     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.05989807      -209110.076    -0.998
   8   2s1/2  1/2  -1   2     -48.05993012       209109.897     0.998
                                                     -0.179     0.000

   8   2p3/2 -3/2  -2   9     -40.11457633       -35186.761    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458470       -11728.526    -0.333
   8   2p1/2 -1/2   1   5     -40.74819017       -61883.847     0.332
   8   2p3/2  1/2  -2   2     -40.11459307        11729.305     0.333
   8   2p1/2  1/2   1   2     -40.74818199        61883.099    -0.332
   8   2p3/2  3/2  -2   2     -40.11460143        35186.731     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49831198       -29949.296    -1.000
   8   3s1/2  1/2  -1   3      -4.49838747        29949.371     1.000
                                                      0.075    -0.000

   8   3p3/2 -3/2  -2  14      -2.39082569        -4286.923    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085015        -1427.825    -0.334
   8   3p1/2 -1/2   1   5      -2.46763815        -7567.745     0.334
   8   3p3/2  1/2  -2   3      -2.39087463         1430.133     0.332
   8   3p1/2  1/2   1   3      -2.46761356         7565.420    -0.332
   8   3p3/2  3/2  -2   3      -2.39089913         4286.940     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.108
                                      (S)            -0.108
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000008


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757997
                  INT       -0.0317757997     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003936
                  INT       -0.0000003936     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000234
                  INT        0.0000000234     RAT   1.0000000022
 IT   2  charge   DNS       -0.0358683162
                  INT       -0.0358683162     RAT   1.0000000000
 IT   2  spin     DNS        0.0000057318
                  INT        0.0000057318     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005283
                  INT       -0.0000005283     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136808
                  INT       -0.0139136808     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000211916
                  INT       -0.0000211916     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009124
                  INT        0.0000009124     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049445
                  INT        0.0064049445     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000371165
                  INT       -0.0000371165     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003029
                  INT        0.0000003029     RAT   1.0000000001
 IT   5  charge   DNS       -0.0322304841
                  INT       -0.0322304841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000837
                  INT       -0.0000000837     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000077
                  INT       -0.0000000077     RAT   0.9999999962
 IT   6  charge   DNS       -0.0443876095
                  INT       -0.0443876095     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000024616
                  INT       -0.0000024616     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004303
                  INT        0.0000004303     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583577
                  INT       -0.0304583577     RAT   1.0000000000
 IT   7  spin     DNS        0.0000167913
                  INT        0.0000167913     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000007395
                  INT       -0.0000007395     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206284
                  INT       -0.0100206284     RAT   1.0000000000
 IT   8  spin     DNS        0.0000390847
                  INT        0.0000390847     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009958
                  INT       -0.0000009958     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000037103
 <SCF>:     TOTDOSEF    33.2293099333  TOTDOSEFX   33.2293099333

 <CHRDNS>:  TOTNOS       9.0000037103  DQ           0.0000037103
 <CHRDNS>:  TOTDOS      33.2293099333  TOTDOSX     33.2293099333


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000371 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.69801048


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28434345 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.01 s     -0.01
  p    2.7861   0.6779   -0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0035   0.0000   0.00013 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0035   0.0001   0.00013 -0.00000     0.00 v+c   -0.00
 E_band         2.19887163 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.07
  p    2.6327   0.7423   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0031  -0.0005  -0.00002  0.00001     0.00 cor    0.07
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0031  -0.0006  -0.00002  0.00001    -0.04 v+c    0.02
 E_band         2.84807118 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.09 s      0.14
  p    2.5869   0.7805   -0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1436   4.6023    0.0021  -0.0013  -0.00049  0.00001     0.01 cor    0.14
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0021  -0.0013  -0.00049  0.00001    -0.08 v+c    0.06
 E_band         3.49027888 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.6941   1.5403    0.0001   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.27501861 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.5115   0.7053    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0028   0.0001  -0.00011  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0029   0.0001  -0.00011  0.00000     0.02 v+c    0.00
 E_band         2.17646938 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.07
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0724   3.5866    0.0038   0.0005  -0.00007 -0.00001    -0.00 cor   -0.07
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0039   0.0006  -0.00007 -0.00001     0.05 v+c   -0.02
 E_band         2.82226640 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.11
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0011   0.0011   0.00035 -0.00001    -0.01 cor   -0.11
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0012   0.0011   0.00035 -0.00001     0.06 v+c   -0.04
 E_band         3.47091169 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049883 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992501846198     
 <SCF>:   QEL    21.905341748771200     
 <SCF>:   QEL    22.998845704238196     
 <SCF>:   QEL    24.079078381378970     
 <SCF>:   QEL    13.000618493643872     
 <SCF>:   QEL    21.923122356225655     
 <SCF>:   QEL    23.015333340970297     
 <SCF>:   QEL    24.095975380162685     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09598   0.09598   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  8.1681D-06     B =  9.6932D-06
     rms-error for type  2:  V =  2.7789D-06     B =  1.9166D-05
     rms-error for type  3:  V =  1.1318D-05     B =  2.6415D-05
     rms-error for type  4:  V =  1.3515D-05     B =  1.1322D-05
     rms-error for type  5:  V =  1.0311D-05     B =  4.0171D-06
     rms-error for type  6:  V =  5.4881D-06     B =  2.6548D-05
     rms-error for type  7:  V =  2.3983D-06     B =  3.0201D-05
     rms-error for type  8:  V =  1.5922D-05     B =  4.6154D-06
     iter.  78     average:  V =  1.5922D-05     B =  3.0201D-05

     execution time for last iteration        11.086 sec


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


 *******************************************************************************
  78 ERR 0.159E-04 0.302E-04 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393022     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631278     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142445     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038936     2     2    core     -
          V      3  23   2  s  1/2     -42.994441     2     4    core     -
          V      3  23   2  p  1/2     -36.118777
          V      3  23   2  p  3/2     -35.598485     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208871     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053925     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742170
          Cr     4  24   2  p  3/2     -40.108575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402780     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641181     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708914
          Ti     6  22   2  p  3/2     -31.285921     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048529     2     2    core     -
          V      7  23   2  s  1/2     -43.004299     2     4    core     -
          V      7  23   2  p  1/2     -36.128601
          V      7  23   2  p  3/2     -35.608311     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215216     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059915     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748187
          Cr     8  24   2  p  3/2     -40.114590     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302241      -345272.578    -0.997
   1   1s1/2  1/2  -1   1    -109.39302230       345272.578     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75483003       -23341.048    -1.000
   1   2s1/2  1/2  -1   2      -6.75482994        23341.048     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563651        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563648        -1181.610    -0.333
   1   2p1/2 -1/2   1   6      -3.99796803        -6006.771     0.333
   1   2p3/2  1/2  -2   6      -3.96563645         1181.605     0.333
   1   2p1/2  1/2   1   2      -3.99796806         6006.777    -0.333
   1   2p3/2  3/2  -2   1      -3.96563642         3544.822     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    -355.63127803     -1761354.998    -0.992
   2   1s1/2  1/2  -1   1    -355.63127816      1761354.997     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14244500      -154129.507    -0.999
   2   2s1/2  1/2  -1   2     -38.14244581       154129.503     0.999
                                                     -0.004     0.000

   2   2p3/2 -3/2  -2  10     -31.27523530       -25846.293    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523553        -8615.419    -0.333
   2   2p1/2 -1/2   1   5     -31.69823310       -45067.803     0.332
   2   2p3/2  1/2  -2   7     -31.27523576         8615.443     0.333
   2   2p1/2  1/2   1   2     -31.69823288        45067.780    -0.332
   2   2p3/2  3/2  -2   1     -31.27523599        25846.293     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812784       -21231.834    -1.000
   2   3s1/2  1/2  -1   2      -3.37813050        21231.832     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64561057        -2968.832    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561149         -989.563    -0.333
   2   3p1/2 -1/2   1   5      -1.69375973        -5191.366     0.333
   2   3p3/2  1/2  -2   2      -1.64561242          989.659     0.333
   2   3p1/2  1/2   1   2      -1.69375881         5191.270    -0.333
   2   3p3/2  3/2  -2   2      -1.64561335         2968.832     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: -0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893551     -2023733.396    -0.991
   3   1s1/2  1/2  -1   1    -392.03893561      2023733.398     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99445099      -180157.896    -0.998
   3   2s1/2  1/2  -1   2     -42.99443130       180158.006     0.998
                                                      0.110    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849317       -30276.056    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848803       -10092.272    -0.333
   3   2p1/2 -1/2   1   5     -36.11877445       -53013.177     0.332
   3   2p3/2  1/2  -2   2     -35.59848289        10091.771     0.333
   3   2p1/2  1/2   1   2     -36.11877948        53013.659    -0.332
   3   2p3/2  3/2  -2   2     -35.59847775        30276.075     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94022858       -25395.436    -1.000
   3   3s1/2  1/2  -1   3      -3.94017761        25395.399     1.000
                                                     -0.037     0.000

   3   3p3/2 -3/2  -2  14      -2.02227746        -3601.042    -1.000
   3   3p3/2 -1/2  -2   3      -2.02226088        -1201.166    -0.332
   3   3p1/2 -1/2   1   5      -2.08371146        -6324.369     0.332
   3   3p3/2  1/2  -2   3      -2.02224429         1199.528     0.334
   3   3p1/2  1/2   1   3      -2.08372809         6326.016    -0.334
   3   3p3/2  3/2  -2   3      -2.02222772         3601.033     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.075
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887134     -2312160.305    -0.990
   4   1s1/2  1/2  -1   1    -430.20887106      2312160.314     0.990
                                                      0.008    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394962      -209109.336    -0.998
   4   2s1/2  1/2  -1   2     -48.05389966       209109.615     0.998
                                                      0.278    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859479       -35186.598    -0.998
   4   2p3/2 -1/2  -2   4     -40.10858174       -11729.481    -0.333
   4   2p1/2 -1/2   1   5     -40.74216344       -61882.670     0.332
   4   2p3/2  1/2  -2   3     -40.10856869        11728.266     0.333
   4   2p1/2  1/2   1   2     -40.74217620        61883.838    -0.332
   4   2p3/2  3/2  -2   2     -40.10855565        35186.645     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49314336       -29943.446    -1.000
   4   3s1/2  1/2  -1   3      -4.49302640        29943.323     1.000
                                                     -0.123     0.000

   4   3p3/2 -3/2  -2  14      -2.38595245        -4285.370    -1.000
   4   3p3/2 -1/2  -2   3      -2.38591455        -1430.241    -0.332
   4   3p1/2 -1/2   1   5      -2.46260590        -7562.118     0.332
   4   3p3/2  1/2  -2   3      -2.38587670         1426.671     0.335
   4   3p1/2  1/2   1   3      -2.46264393         7565.715    -0.334
   4   3p3/2  3/2  -2   3      -2.38583888         4285.342     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.162
                                      (S)             0.163
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000012

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277970      -345274.065    -0.997
   5   1s1/2  1/2  -1   1    -109.40277990       345274.065     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206171       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206193        23346.380     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293997        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294005        -1182.025    -0.333
   5   2p1/2 -1/2   1   6      -4.00528425        -6008.922     0.333
   5   2p3/2  1/2  -2   2      -3.97294014         1182.041     0.333
   5   2p1/2  1/2   1   2      -4.00528416         6008.906    -0.333
   5   2p3/2  3/2  -2   2      -3.97294023         3546.099     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    -355.64118087     -1761354.290    -0.992
   6   1s1/2  1/2  -1   1    -355.64118075      1761354.290     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322105      -154129.079    -0.999
   6   2s1/2  1/2  -1   2     -38.15322407       154129.062     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28592030       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592108        -8615.315    -0.333
   6   2p1/2 -1/2   1   5     -31.70891461       -45067.421     0.332
   6   2p3/2  1/2  -2   6     -31.28592186         8615.395     0.333
   6   2p1/2  1/2   1   2     -31.70891385        45067.344    -0.332
   6   2p3/2  3/2  -2   2     -31.28592264        25846.063     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626362       -21246.353    -1.000
   6   3s1/2  1/2  -1   3      -3.38627248        21246.356     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299634        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299924         -990.573    -0.333
   6   3p1/2 -1/2   1   5      -1.70121743        -5197.159     0.333
   6   3p3/2  1/2  -2   3      -1.65300214          990.874     0.333
   6   3p1/2  1/2   1   3      -1.70121453         5196.858    -0.333
   6   3p3/2  3/2  -2   3      -1.65300503         2972.170     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: -0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04852915     -2023733.498    -0.991
   7   1s1/2  1/2  -1   1    -392.04852912      2023733.496     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00428994      -180158.057    -0.998
   7   2s1/2  1/2  -1   2     -43.00430826       180157.955     0.998
                                                     -0.102     0.000

   7   2p3/2 -3/2  -2   9     -35.60830340       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830819       -10091.769    -0.333
   7   2p1/2 -1/2   1   5     -36.12860317       -53013.538     0.332
   7   2p3/2  1/2  -2   2     -35.60831298        10092.237     0.333
   7   2p1/2  1/2   1   2     -36.12859848        53013.088    -0.332
   7   2p3/2  3/2  -2   2     -35.60831778        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94827797       -25406.480    -1.000
   7   3s1/2  1/2  -1   3      -3.94832539        25406.514     1.000
                                                      0.034    -0.000

   7   3p3/2 -3/2  -2  14      -2.02980223        -3603.724    -1.000
   7   3p3/2 -1/2  -2   3      -2.02981765        -1200.481    -0.334
   7   3p1/2 -1/2   1   5      -2.09135539        -6330.535     0.334
   7   3p3/2  1/2  -2   3      -2.02983309         1202.006     0.333
   7   3p1/2  1/2   1   3      -2.09133990         6329.002    -0.332
   7   3p3/2  3/2  -2   3      -2.02984853         3603.732     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.070
                                      (S)            -0.070
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21521607     -2312161.415    -0.990
   8   1s1/2  1/2  -1   1    -430.21521629      2312161.408     0.990
                                                     -0.007     0.000

   8   2s1/2 -1/2  -1   7     -48.05989277      -209110.111    -0.998
   8   2s1/2  1/2  -1   2     -48.05993643       209109.868     0.998
                                                     -0.243     0.000

   8   2p3/2 -3/2  -2   9     -40.11457248       -35186.767    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458388       -11728.385    -0.333
   8   2p1/2 -1/2   1   5     -40.74819237       -61883.984     0.332
   8   2p3/2  1/2  -2   3     -40.11459528        11729.446     0.333
   8   2p1/2  1/2   1   2     -40.74818122        61882.964    -0.332
   8   2p3/2  3/2  -2   2     -40.11460668        35186.726     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49829825       -29949.282    -1.000
   8   3s1/2  1/2  -1   3      -4.49840097        29949.385     1.000
                                                      0.104    -0.000

   8   3p3/2 -3/2  -2  14      -2.39081235        -4286.920    -1.000
   8   3p3/2 -1/2  -2   3      -2.39084562        -1427.411    -0.334
   8   3p1/2 -1/2   1   5      -2.46764249        -7568.162     0.334
   8   3p3/2  1/2  -2   3      -2.39087892         1430.550     0.332
   8   3p1/2  1/2   1   3      -2.46760904         7565.000    -0.332
   8   3p3/2  3/2  -2   3      -2.39091225         4286.944     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.146
                                      (S)            -0.147
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000010


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757804
                  INT       -0.0317757804     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005375
                  INT       -0.0000005375     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000268
                  INT        0.0000000268     RAT   0.9999999999
 IT   2  charge   DNS       -0.0358684282
                  INT       -0.0358684282     RAT   1.0000000000
 IT   2  spin     DNS        0.0000056517
                  INT        0.0000056517     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006525
                  INT       -0.0000006525     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137319
                  INT       -0.0139137319     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000253678
                  INT       -0.0000253678     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010174
                  INT        0.0000010174     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049880
                  INT        0.0064049880     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000451347
                  INT       -0.0000451347     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003452
                  INT        0.0000003452     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322304731
                  INT       -0.0322304731     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001938
                  INT       -0.0000001938     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000083
                  INT       -0.0000000083     RAT   1.0000000068
 IT   6  charge   DNS       -0.0443876372
                  INT       -0.0443876372     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000034082
                  INT       -0.0000034082     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004856
                  INT        0.0000004856     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583600
                  INT       -0.0304583600     RAT   1.0000000000
 IT   7  spin     DNS        0.0000182785
                  INT        0.0000182785     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000008494
                  INT       -0.0000008494     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206176
                  INT       -0.0100206176     RAT   1.0000000000
 IT   8  spin     DNS        0.0000495680
                  INT        0.0000495680     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012918
                  INT       -0.0000012918     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999978465
 <SCF>:     TOTDOSEF    33.2293620085  TOTDOSEFX   33.2293620085

 <CHRDNS>:  TOTNOS       8.9999978465  DQ          -0.0000021535
 <CHRDNS>:  TOTDOS      33.2293620085  TOTDOSX     33.2293620085


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000215 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69801054


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.02 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0002   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0002   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28434364 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.01
  p    2.7861   0.6779   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0042   0.0000   0.00017 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0043   0.0000   0.00017 -0.00000     0.00 v+c   -0.01
 E_band         2.19887224 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.07
  p    2.6327   0.7423   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0037  -0.0006   0.00001  0.00001     0.01 cor    0.07
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0038  -0.0006   0.00001  0.00001    -0.05 v+c    0.02
 E_band         2.84807168 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.11 s      0.16
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0026  -0.0015  -0.00057  0.00002     0.01 cor    0.16
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0026  -0.0016  -0.00057  0.00002    -0.09 v+c    0.07
 E_band         3.49027910 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.6941   1.5403    0.0001   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.27501881 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0032   0.0001  -0.00014  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0034   0.0001  -0.00014  0.00000     0.02 v+c    0.00
 E_band         2.17646981 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.07
  p    2.3913   0.7663    0.0002   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0044   0.0006  -0.00009 -0.00001    -0.00 cor   -0.07
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0046   0.0006  -0.00009 -0.00001     0.05 v+c   -0.02
 E_band         2.82226667 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.10 s     -0.15
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0010   0.0015   0.00050 -0.00002    -0.01 cor   -0.15
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0012   0.0015   0.00050 -0.00002     0.08 v+c   -0.06
 E_band         3.47091117 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000             0.0000           -0.00000
 E_band         4.89049929 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992548336631     
 <SCF>:   QEL    21.905342442120084     
 <SCF>:   QEL    22.998846173524225     
 <SCF>:   QEL    24.079078145813384     
 <SCF>:   QEL    13.000618561610436     
 <SCF>:   QEL    21.923122760409839     
 <SCF>:   QEL    23.015333360416953     
 <SCF>:   QEL    24.095973991039077     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  6.8777D-06     B =  9.2951D-06
     rms-error for type  2:  V =  5.8275D-06     B =  1.8214D-05
     rms-error for type  3:  V =  7.5031D-06     B =  2.6021D-05
     rms-error for type  4:  V =  8.1274D-06     B =  1.1694D-05
     rms-error for type  5:  V =  7.6366D-06     B =  3.6431D-06
     rms-error for type  6:  V =  3.0684D-06     B =  2.4852D-05
     rms-error for type  7:  V =  2.1370D-06     B =  2.9444D-05
     rms-error for type  8:  V =  2.3606D-06     B =  3.8317D-06
     iter.  79     average:  V =  8.1274D-06     B =  2.9444D-05

     execution time for last iteration        11.120 sec


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


 *******************************************************************************
  79 ERR 0.813E-05 0.294E-04 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393022     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631279     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142446     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698233
          Ti     2  22   2  p  3/2     -31.275236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038935     2     2    core     -
          V      3  23   2  s  1/2     -42.994440     2     4    core     -
          V      3  23   2  p  1/2     -36.118776
          V      3  23   2  p  3/2     -35.598485     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208872     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053924     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742169
          Cr     4  24   2  p  3/2     -40.108575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402779     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641181     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153222     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708914
          Ti     6  22   2  p  3/2     -31.285921     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048529     2     2    core     -
          V      7  23   2  s  1/2     -43.004299     2     4    core     -
          V      7  23   2  p  1/2     -36.128600
          V      7  23   2  p  3/2     -35.608310     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215216     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059914     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748186
          Cr     8  24   2  p  3/2     -40.114589     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302161      -345272.577    -0.997
   1   1s1/2  1/2  -1   1    -109.39302153       345272.577     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75483004       -23341.048    -1.000
   1   2s1/2  1/2  -1   1      -6.75482998        23341.048     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563651        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563650        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796806        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563648         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796808         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563646         3544.822     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    -355.63127912     -1761354.999    -0.992
   2   1s1/2  1/2  -1   1    -355.63127923      1761354.998     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14244523      -154129.508    -0.999
   2   2s1/2  1/2  -1   2     -38.14244619       154129.504     0.999
                                                     -0.005     0.000

   2   2p3/2 -3/2  -2  10     -31.27523562       -25846.294    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523589        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.69823351       -45067.806     0.332
   2   2p3/2  1/2  -2   7     -31.27523616         8615.445     0.333
   2   2p1/2  1/2   1   2     -31.69823324        45067.779    -0.332
   2   2p3/2  3/2  -2   1     -31.27523642        25846.293     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812773       -21231.834    -1.000
   2   3s1/2  1/2  -1   2      -3.37813079        21231.833     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64561046        -2968.832    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561151         -989.556    -0.333
   2   3p1/2 -1/2   1   5      -1.69375988        -5191.373     0.333
   2   3p3/2  1/2  -2   2      -1.64561257          989.665     0.333
   2   3p1/2  1/2   1   2      -1.69375883         5191.264    -0.333
   2   3p3/2  3/2  -2   2      -1.64561362         2968.832     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893541     -2023733.397    -0.991
   3   1s1/2  1/2  -1   1    -392.03893551      2023733.399     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444868      -180157.905    -0.998
   3   2s1/2  1/2  -1   2     -42.99443226       180157.997     0.998
                                                      0.092    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849126       -30276.058    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848698       -10092.231    -0.333
   3   2p1/2 -1/2   1   5     -36.11877424       -53013.217     0.332
   3   2p3/2  1/2  -2   2     -35.59848269        10091.813     0.333
   3   2p1/2  1/2   1   2     -36.11877844        53013.619    -0.332
   3   2p3/2  3/2  -2   2     -35.59847841        30276.073     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94022424       -25395.432    -1.000
   3   3s1/2  1/2  -1   3      -3.94018175        25395.401     1.000
                                                     -0.031     0.000

   3   3p3/2 -3/2  -2  14      -2.02227326        -3601.041    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225943        -1201.029    -0.333
   3   3p1/2 -1/2   1   5      -2.08371277        -6324.506     0.332
   3   3p3/2  1/2  -2   3      -2.02224561         1199.664     0.334
   3   3p1/2  1/2   1   3      -2.08372663         6325.879    -0.334
   3   3p3/2  3/2  -2   3      -2.02223180         3601.034     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000011

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887162     -2312160.308    -0.990
   4   1s1/2  1/2  -1   1    -430.20887142      2312160.315     0.990
                                                      0.007    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394452      -209109.362    -0.998
   4   2s1/2  1/2  -1   2     -48.05390373       209109.589     0.998
                                                      0.227    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859073       -35186.603    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858007       -11729.370    -0.333
   4   2p1/2 -1/2   1   5     -40.74216415       -61882.778     0.332
   4   2p3/2  1/2  -2   2     -40.10856942        11728.378     0.333
   4   2p1/2  1/2   1   2     -40.74217456        61883.731    -0.332
   4   2p3/2  3/2  -2   2     -40.10855877        35186.641     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49313269       -29943.434    -1.000
   4   3s1/2  1/2  -1   3      -4.49303713        29943.334     1.000
                                                     -0.100     0.000

   4   3p3/2 -3/2  -2  14      -2.38594210        -4285.368    -1.000
   4   3p3/2 -1/2  -2   3      -2.38591114        -1429.913    -0.332
   4   3p1/2 -1/2   1   5      -2.46260940        -7562.448     0.332
   4   3p3/2  1/2  -2   3      -2.38588021         1426.996     0.334
   4   3p1/2  1/2   1   3      -2.46264048         7565.388    -0.334
   4   3p3/2  3/2  -2   3      -2.38584930         4285.345     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000010

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277858      -345274.063    -0.997
   5   1s1/2  1/2  -1   1    -109.40277875       345274.063     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206162       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206182        23346.380     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97293988        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293995        -1182.026    -0.333
   5   2p1/2 -1/2   1   6      -4.00528413        -6008.921     0.333
   5   2p3/2  1/2  -2   2      -3.97294003         1182.040     0.333
   5   2p1/2  1/2   1   2      -4.00528406         6008.907    -0.333
   5   2p3/2  3/2  -2   2      -3.97294010         3546.098     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    -355.64118082     -1761354.290    -0.992
   6   1s1/2  1/2  -1   1    -355.64118073      1761354.290     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322116      -154129.078    -0.999
   6   2s1/2  1/2  -1   2     -38.15322369       154129.063     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28592036       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592101        -8615.321    -0.333
   6   2p1/2 -1/2   1   5     -31.70891442       -45067.415     0.332
   6   2p3/2  1/2  -2   6     -31.28592166         8615.388     0.333
   6   2p1/2  1/2   1   2     -31.70891378        45067.350    -0.332
   6   2p3/2  3/2  -2   2     -31.28592232        25846.063     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626438       -21246.353    -1.000
   6   3s1/2  1/2  -1   3      -3.38627181        21246.356     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299707        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65299951         -990.597    -0.333
   6   3p1/2 -1/2   1   5      -1.70121724        -5197.135     0.333
   6   3p3/2  1/2  -2   3      -1.65300194          990.850     0.333
   6   3p1/2  1/2   1   3      -1.70121480         5196.882    -0.333
   6   3p3/2  3/2  -2   3      -1.65300438         2972.170     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: -0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04852872     -2023733.499    -0.991
   7   1s1/2  1/2  -1   1    -392.04852870      2023733.497     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00429070      -180158.049    -0.998
   7   2s1/2  1/2  -1   2     -43.00430631       180157.962     0.998
                                                     -0.087     0.000

   7   2p3/2 -3/2  -2   9     -35.60830387       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830796       -10091.804    -0.333
   7   2p1/2 -1/2   1   5     -36.12860223       -53013.505     0.332
   7   2p3/2  1/2  -2   2     -35.60831204        10092.202     0.333
   7   2p1/2  1/2   1   2     -36.12859823        53013.121    -0.332
   7   2p3/2  3/2  -2   2     -35.60831612        30276.002     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94828144       -25406.482    -1.000
   7   3s1/2  1/2  -1   3      -3.94832185        25406.510     1.000
                                                      0.029    -0.000

   7   3p3/2 -3/2  -2  14      -2.02980562        -3603.724    -1.000
   7   3p3/2 -1/2  -2   3      -2.02981877        -1200.593    -0.334
   7   3p1/2 -1/2   1   5      -2.09135422        -6330.422     0.334
   7   3p3/2  1/2  -2   3      -2.02983193         1201.893     0.333
   7   3p1/2  1/2   1   3      -2.09134102         6329.115    -0.332
   7   3p3/2  3/2  -2   3      -2.02984509         3603.731     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.059
                                      (S)            -0.060
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000010

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21521564     -2312161.416    -0.990
   8   1s1/2  1/2  -1   1    -430.21521582      2312161.411     0.990
                                                     -0.005     0.000

   8   2s1/2 -1/2  -1   7     -48.05989785      -209110.077    -0.998
   8   2s1/2  1/2  -1   2     -48.05992961       209109.901     0.998
                                                     -0.177     0.000

   8   2p3/2 -3/2  -2   9     -40.11457626       -35186.761    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458456       -11728.529    -0.333
   8   2p1/2 -1/2   1   5     -40.74818998       -61883.845     0.332
   8   2p3/2  1/2  -2   2     -40.11459286        11729.302     0.333
   8   2p1/2  1/2   1   2     -40.74818186        61883.103    -0.332
   8   2p3/2  3/2  -2   2     -40.11460115        35186.732     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49831228       -29949.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49838696        29949.371     1.000
                                                      0.076    -0.000

   8   3p3/2 -3/2  -2  14      -2.39082601        -4286.923    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085020        -1427.838    -0.334
   8   3p1/2 -1/2   1   5      -2.46763792        -7567.732     0.334
   8   3p3/2  1/2  -2   3      -2.39087441         1430.120     0.332
   8   3p1/2  1/2   1   3      -2.46761361         7565.433    -0.332
   8   3p3/2  3/2  -2   3      -2.39089863         4286.940     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000008


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0317757881
                  INT       -0.0317757881     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003644
                  INT       -0.0000003644     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000210
                  INT        0.0000000210     RAT   1.0000000011
 IT   2  charge   DNS       -0.0358683867
                  INT       -0.0358683867     RAT   1.0000000000
 IT   2  spin     DNS        0.0000050060
                  INT        0.0000050060     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004947
                  INT       -0.0000004947     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137011
                  INT       -0.0139137011     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000200219
                  INT       -0.0000200219     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008483
                  INT        0.0000008483     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049759
                  INT        0.0064049759     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000356261
                  INT       -0.0000356261     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002772
                  INT        0.0000002772     RAT   0.9999999999
 IT   5  charge   DNS       -0.0322304777
                  INT       -0.0322304777     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000957
                  INT       -0.0000000957     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000068
                  INT       -0.0000000068     RAT   0.9999999999
 IT   6  charge   DNS       -0.0443876241
                  INT       -0.0443876241     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000024667
                  INT       -0.0000024667     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004136
                  INT        0.0000004136     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583547
                  INT       -0.0304583547     RAT   1.0000000000
 IT   7  spin     DNS        0.0000155582
                  INT        0.0000155582     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000006844
                  INT       -0.0000006844     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206313
                  INT       -0.0100206313     RAT   1.0000000000
 IT   8  spin     DNS        0.0000380535
                  INT        0.0000380535     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009699
                  INT       -0.0000009699     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001003
 <SCF>:     TOTDOSEF    33.2293401013  TOTDOSEFX   33.2293401013

 <CHRDNS>:  TOTNOS       9.0000001003  DQ           0.0000001003
 <CHRDNS>:  TOTDOS      33.2293401013  TOTDOSX     33.2293401013


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000010 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801054


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0002   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28434360 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.01
  p    2.7861   0.6779   -0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0033   0.0000   0.00013 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0033   0.0001   0.00013 -0.00000     0.00 v+c   -0.00
 E_band         2.19887216 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.06
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0029  -0.0005  -0.00001  0.00001     0.00 cor    0.06
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0029  -0.0005  -0.00001  0.00001    -0.04 v+c    0.02
 E_band         2.84807178 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.09 s      0.13
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0022  -0.0012  -0.00047  0.00001     0.01 cor    0.13
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0022  -0.0013  -0.00047  0.00001    -0.07 v+c    0.06
 E_band         3.49027901 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    1.6941   1.5403    0.0001   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00002  0.00000     0.02 v+c    0.02
 E_band         1.27501879 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0002  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0026   0.0001  -0.00011  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0028   0.0000  -0.00011  0.00000     0.01 v+c    0.00
 E_band         2.17646977 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.05 s     -0.06
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0036   0.0005  -0.00007 -0.00001    -0.00 cor   -0.06
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0037   0.0005  -0.00007 -0.00001     0.04 v+c   -0.02
 E_band         2.82226668 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.07 s     -0.11
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0010   0.0011   0.00035 -0.00001    -0.01 cor   -0.11
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0011   0.0011   0.00035 -0.00001     0.06 v+c   -0.04
 E_band         3.47091129 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049928 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992421686710     
 <SCF>:   QEL    21.905342245054833     
 <SCF>:   QEL    22.998846548131329     
 <SCF>:   QEL    24.079077924530527     
 <SCF>:   QEL    13.000618560921708     
 <SCF>:   QEL    21.923122648461739     
 <SCF>:   QEL    23.015333444427714     
 <SCF>:   QEL    24.095974238368861     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  5.1303D-06     B =  7.0539D-06
     rms-error for type  2:  V =  2.4644D-06     B =  1.6294D-05
     rms-error for type  3:  V =  1.5227D-06     B =  2.3588D-05
     rms-error for type  4:  V =  5.3627D-06     B =  1.0764D-05
     rms-error for type  5:  V =  5.8208D-06     B =  2.2620D-06
     rms-error for type  6:  V =  2.0468D-06     B =  2.0152D-05
     rms-error for type  7:  V =  2.1323D-06     B =  2.5376D-05
     rms-error for type  8:  V =  4.0335D-06     B =  4.3701D-06
     iter.  80     average:  V =  5.8208D-06     B =  2.5376D-05

     execution time for last iteration        11.127 sec


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


 *******************************************************************************
  80 ERR 0.582E-05 0.254E-04 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393020     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631285     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142447     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698236
          Ti     2  22   2  p  3/2     -31.275238     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038939     2     2    core     -
          V      3  23   2  s  1/2     -42.994440     2     4    core     -
          V      3  23   2  p  1/2     -36.118777
          V      3  23   2  p  3/2     -35.598485     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208879     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053926     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742171
          Cr     4  24   2  p  3/2     -40.108577     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402776     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641183     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048531     2     2    core     -
          V      7  23   2  s  1/2     -43.004298     2     4    core     -
          V      7  23   2  p  1/2     -36.128600
          V      7  23   2  p  3/2     -35.608310     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215221     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059914     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748187
          Cr     8  24   2  p  3/2     -40.114590     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39301992      -345272.573    -0.997
   1   1s1/2  1/2  -1   1    -109.39301992       345272.573     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482995       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482996        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563645        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563646        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796805        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563647         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796804         6006.773    -0.333
   1   2p3/2  3/2  -2   1      -3.96563647         3544.822     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    -355.63128473     -1761355.004    -0.992
   2   1s1/2  1/2  -1   1    -355.63128477      1761355.004     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244690      -154129.515    -0.999
   2   2s1/2  1/2  -1   2     -38.14244805       154129.509     0.999
                                                     -0.006     0.000

   2   2p3/2 -3/2  -2  10     -31.27523772       -25846.295    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523803        -8615.416    -0.333
   2   2p1/2 -1/2   1   5     -31.69823572       -45067.810     0.332
   2   2p3/2  1/2  -2   7     -31.27523834         8615.447     0.333
   2   2p1/2  1/2   1   2     -31.69823542        45067.780    -0.332
   2   2p3/2  3/2  -2   1     -31.27523865        25846.294     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812769       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813123        21231.835     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561042        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561161         -989.549    -0.333
   2   3p1/2 -1/2   1   5      -1.69376013        -5191.381     0.333
   2   3p3/2  1/2  -2   2      -1.64561281          989.673     0.333
   2   3p1/2  1/2   1   2      -1.69375893         5191.257    -0.333
   2   3p3/2  3/2  -2   2      -1.64561400         2968.833     1.000
                                                      0.000    -0.000

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


          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    -392.03893874     -2023733.403    -0.991
   3   1s1/2  1/2  -1   1    -392.03893881      2023733.404     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444509      -180157.929    -0.998
   3   2s1/2  1/2  -1   2     -42.99443555       180157.982     0.998
                                                      0.053    -0.000

   3   2p3/2 -3/2  -2   9     -35.59848876       -30276.062    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848627       -10092.143    -0.333
   3   2p1/2 -1/2   1   5     -36.11877534       -53013.304     0.332
   3   2p3/2  1/2  -2   7     -35.59848379        10091.901     0.333
   3   2p1/2  1/2   1   2     -36.11877778        53013.537    -0.332
   3   2p3/2  3/2  -2   2     -35.59848130        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021514       -25395.423    -1.000
   3   3s1/2  1/2  -1   3      -3.94019046        25395.405     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.02226444        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225641        -1200.742    -0.333
   3   3p1/2 -1/2   1   5      -2.08371554        -6324.794     0.333
   3   3p3/2  1/2  -2   3      -2.02224839         1199.949     0.334
   3   3p1/2  1/2   1   3      -2.08372359         6325.591    -0.333
   3   3p3/2  3/2  -2   3      -2.02224037         3601.035     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.036
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887885     -2312160.320    -0.990
   4   1s1/2  1/2  -1   1    -430.20887878      2312160.324     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393703      -209109.420    -0.998
   4   2s1/2  1/2  -1   2     -48.05391410       209109.548     0.998
                                                      0.128    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858572       -35186.613    -0.998
   4   2p3/2 -1/2  -2   3     -40.10857974       -11729.153    -0.333
   4   2p1/2 -1/2   1   5     -40.74216848       -61882.991     0.332
   4   2p3/2  1/2  -2   2     -40.10857376        11728.596     0.333
   4   2p1/2  1/2   1   2     -40.74217433        61883.526    -0.332
   4   2p3/2  3/2  -2   2     -40.10856779        35186.635     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49311202       -29943.413    -1.000
   4   3s1/2  1/2  -1   3      -4.49305814        29943.358     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38592205        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590458        -1429.276    -0.333
   4   3p1/2 -1/2   1   5      -2.46261633        -7563.091     0.332
   4   3p3/2  1/2  -2   3      -2.38588713         1427.630     0.334
   4   3p1/2  1/2   1   3      -2.46263386         7564.749    -0.334
   4   3p3/2  3/2  -2   3      -2.38586968         4285.350     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277603      -345274.059    -0.997
   5   1s1/2  1/2  -1   1    -109.40277616       345274.058     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206140       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206154        23346.380     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293965        -3546.098    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293970        -1182.028    -0.333
   5   2p1/2 -1/2   1   6      -4.00528386        -6008.918     0.333
   5   2p3/2  1/2  -2   5      -3.97293976         1182.038     0.333
   5   2p1/2  1/2   1   2      -4.00528380         6008.909    -0.333
   5   2p3/2  3/2  -2   2      -3.97293981         3546.098     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    -355.64118344     -1761354.293    -0.992
   6   1s1/2  1/2  -1   1    -355.64118340      1761354.293     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322229      -154129.077    -0.999
   6   2s1/2  1/2  -1   2     -38.15322369       154129.069     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.28592156       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592193        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.70891506       -45067.402     0.332
   6   2p3/2  1/2  -2   2     -31.28592229         8615.374     0.333
   6   2p1/2  1/2   1   2     -31.70891471        45067.366    -0.332
   6   2p3/2  3/2  -2   2     -31.28592265        25846.064     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626613       -21246.355    -1.000
   6   3s1/2  1/2  -1   3      -3.38627023        21246.356     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299878        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300013         -990.653    -0.333
   6   3p1/2 -1/2   1   5      -1.70121677        -5197.079     0.333
   6   3p3/2  1/2  -2   2      -1.65300147          990.793     0.333
   6   3p1/2  1/2   1   2      -1.70121542         5196.939    -0.333
   6   3p3/2  3/2  -2   2      -1.65300281         2972.170     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853102     -2023733.502    -0.991
   7   1s1/2  1/2  -1   1    -392.04853101      2023733.501     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429339      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00430334       180157.980     0.998
                                                     -0.055     0.000

   7   2p3/2 -3/2  -2   9     -35.60830619       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830879       -10091.876    -0.333
   7   2p1/2 -1/2   1   5     -36.12860162       -53013.437     0.332
   7   2p3/2  1/2  -2   7     -35.60831140        10092.130     0.333
   7   2p1/2  1/2   1   2     -36.12859907        53013.192    -0.332
   7   2p3/2  3/2  -2   2     -35.60831400        30276.005     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94828871       -25406.486    -1.000
   7   3s1/2  1/2  -1   3      -3.94831448        25406.504     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981275        -3603.725    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982114        -1200.828    -0.334
   7   3p1/2 -1/2   1   5      -2.09135180        -6330.185     0.333
   7   3p3/2  1/2  -2   3      -2.02982953         1201.657     0.333
   7   3p1/2  1/2   1   3      -2.09134338         6329.352    -0.333
   7   3p3/2  3/2  -2   3      -2.02983792         3603.729     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (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    -430.21522106     -2312161.423    -0.990
   8   1s1/2  1/2  -1   1    -430.21522116      2312161.422     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05990945      -209110.021    -0.998
   8   2s1/2  1/2  -1   2     -48.05991897       209109.969     0.998
                                                     -0.053     0.000

   8   2p3/2 -3/2  -2   9     -40.11458589       -35186.753    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458839       -11728.800    -0.333
   8   2p1/2 -1/2   1   5     -40.74818810       -61883.589     0.332
   8   2p3/2  1/2  -2   2     -40.11459088        11729.032     0.333
   8   2p1/2  1/2   1   2     -40.74818566        61883.366    -0.332
   8   2p3/2  3/2  -2   2     -40.11459337        35186.744     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833862       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836085        29949.345     1.000
                                                      0.023    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085165        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085885        -1428.638    -0.333
   8   3p1/2 -1/2   1   5      -2.46762950        -7566.926     0.333
   8   3p3/2  1/2  -2   3      -2.39086605         1429.317     0.333
   8   3p1/2  1/2   1   3      -2.46762227         7566.242    -0.333
   8   3p3/2  3/2  -2   3      -2.39087325         4286.934     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       -0.0317757855
                  INT       -0.0317757855     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000378
                  INT       -0.0000000378     RAT   0.9999999997
 IT   1  orbital  DNS        0.0000000095
                  INT        0.0000000095     RAT   1.0000000014
 IT   2  charge   DNS       -0.0358684416
                  INT       -0.0358684416     RAT   1.0000000000
 IT   2  spin     DNS        0.0000035037
                  INT        0.0000035037     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001896
                  INT       -0.0000001896     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137112
                  INT       -0.0139137112     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000095426
                  INT       -0.0000095426     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005015
                  INT        0.0000005015     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049757
                  INT        0.0064049757     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000173031
                  INT       -0.0000173031     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001403
                  INT        0.0000001403     RAT   0.9999999998
 IT   5  charge   DNS       -0.0322304772
                  INT       -0.0322304772     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000783
                  INT        0.0000000783     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000034
                  INT       -0.0000000034     RAT   1.0000000002
 IT   6  charge   DNS       -0.0443876432
                  INT       -0.0443876432     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007262
                  INT       -0.0000007262     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002697
                  INT        0.0000002697     RAT   0.9999999998
 IT   7  charge   DNS       -0.0304583522
                  INT       -0.0304583522     RAT   1.0000000000
 IT   7  spin     DNS        0.0000099892
                  INT        0.0000099892     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003597
                  INT       -0.0000003597     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206072
                  INT       -0.0100206072     RAT   1.0000000000
 IT   8  spin     DNS        0.0000161477
                  INT        0.0000161477     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003615
                  INT       -0.0000003615     RAT   0.9999999996

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999990124
 <SCF>:     TOTDOSEF    33.2293493260  TOTDOSEFX   33.2293493260

 <CHRDNS>:  TOTNOS       8.9999990124  DQ          -0.0000009876
 <CHRDNS>:  TOTDOS      33.2293493260  TOTDOSX     33.2293493260


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000099 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69801057


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.01 v+c   -0.01
 E_band         1.28434358 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.01 s     -0.01
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0014   0.0000   0.00005 -0.00000     0.01 v+c    0.00
 E_band         2.19887188 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.04
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   18.6745   3.5891   -0.0013  -0.0003  -0.00003  0.00001     0.00 cor    0.04
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0003  -0.00003  0.00001    -0.02 v+c    0.02
 E_band         2.84807206 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.08
  p    2.5869   0.7805    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0007  -0.00028  0.00001     0.01 cor    0.08
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0014  -0.0007  -0.00028  0.00001    -0.04 v+c    0.04
 E_band         3.49027890 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501889 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0014   0.0000  -0.00006  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0016   0.0000  -0.00006  0.00000     0.01 v+c    0.00
 E_band         2.17646982 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   18.0725   3.5866    0.0019   0.0003  -0.00003 -0.00001    -0.00 cor   -0.04
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0020   0.0003  -0.00003 -0.00001     0.03 v+c   -0.01
 E_band         2.82226692 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.03
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.9615   4.6061    0.0008   0.0004   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0009   0.0004   0.00009 -0.00000     0.02 v+c   -0.01
 E_band         3.47091198 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049952 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992089298023     
 <SCF>:   QEL    21.905341429824688     
 <SCF>:   QEL    22.998847251340369     
 <SCF>:   QEL    24.079077272072755     
 <SCF>:   QEL    13.000618665165305     
 <SCF>:   QEL    21.923122425991714     
 <SCF>:   QEL    23.015333726535033     
 <SCF>:   QEL    24.095975222095014     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09598   0.09598   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  7.7442D-07     B =  2.1847D-06
     rms-error for type  2:  V =  9.0846D-06     B =  1.1309D-05
     rms-error for type  3:  V =  1.3500D-05     B =  1.7812D-05
     rms-error for type  4:  V =  3.7447D-06     B =  1.1573D-05
     rms-error for type  5:  V =  2.1046D-06     B =  9.8625D-07
     rms-error for type  6:  V =  8.9540D-06     B =  8.9687D-06
     rms-error for type  7:  V =  2.4128D-06     B =  1.6231D-05
     rms-error for type  8:  V =  1.3088D-05     B =  1.0608D-05
     iter.  81     average:  V =  1.3500D-05     B =  1.7812D-05

     execution time for last iteration        11.091 sec


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


 *******************************************************************************
  81 ERR 0.135E-04 0.178E-04 EF  0.69801  0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393020     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631285     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142448     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698236
          Ti     2  22   2  p  3/2     -31.275238     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038939     2     2    core     -
          V      3  23   2  s  1/2     -42.994441     2     4    core     -
          V      3  23   2  p  1/2     -36.118777
          V      3  23   2  p  3/2     -35.598485     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208880     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053926     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742172
          Cr     4  24   2  p  3/2     -40.108577     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402776     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641184     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048532     2     2    core     -
          V      7  23   2  s  1/2     -43.004299     2     4    core     -
          V      7  23   2  p  1/2     -36.128601
          V      7  23   2  p  3/2     -35.608310     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215222     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059915     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748187
          Cr     8  24   2  p  3/2     -40.114590     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302001      -345272.573    -0.997
   1   1s1/2  1/2  -1   1    -109.39302000       345272.573     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482995       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482996        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563645        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563646        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796805        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563647         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796804         6006.773    -0.333
   1   2p3/2  3/2  -2   1      -3.96563647         3544.822     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    -355.63128507     -1761355.004    -0.992
   2   1s1/2  1/2  -1   1    -355.63128511      1761355.004     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244706      -154129.515    -0.999
   2   2s1/2  1/2  -1   2     -38.14244819       154129.509     0.999
                                                     -0.006     0.000

   2   2p3/2 -3/2  -2  10     -31.27523790       -25846.295    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523820        -8615.416    -0.333
   2   2p1/2 -1/2   1   5     -31.69823589       -45067.810     0.332
   2   2p3/2  1/2  -2   7     -31.27523851         8615.447     0.333
   2   2p1/2  1/2   1   2     -31.69823559        45067.780    -0.332
   2   2p3/2  3/2  -2   1     -31.27523881        25846.294     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812775       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813122        21231.835     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561048        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561165         -989.550    -0.333
   2   3p1/2 -1/2   1   5      -1.69376014        -5191.380     0.333
   2   3p3/2  1/2  -2   2      -1.64561282          989.672     0.333
   2   3p1/2  1/2   1   2      -1.69375897         5191.258    -0.333
   2   3p3/2  3/2  -2   2      -1.64561399         2968.833     1.000
                                                      0.000    -0.000

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


          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    -392.03893934     -2023733.403    -0.991
   3   1s1/2  1/2  -1   1    -392.03893941      2023733.404     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444535      -180157.930    -0.998
   3   2s1/2  1/2  -1   2     -42.99443595       180157.982     0.998
                                                      0.053    -0.000

   3   2p3/2 -3/2  -2   9     -35.59848907       -30276.062    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848662       -10092.142    -0.333
   3   2p1/2 -1/2   1   5     -36.11877572       -53013.305     0.332
   3   2p3/2  1/2  -2   7     -35.59848416        10091.903     0.333
   3   2p1/2  1/2   1   2     -36.11877812        53013.536    -0.332
   3   2p3/2  3/2  -2   2     -35.59848171        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021501       -25395.424    -1.000
   3   3s1/2  1/2  -1   3      -3.94019067        25395.406     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.02226431        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225639        -1200.737    -0.333
   3   3p1/2 -1/2   1   5      -2.08371563        -6324.799     0.333
   3   3p3/2  1/2  -2   3      -2.02224848         1199.955     0.334
   3   3p1/2  1/2   1   3      -2.08372357         6325.585    -0.333
   3   3p3/2  3/2  -2   3      -2.02224057         3601.035     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.036
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20887974     -2312160.321    -0.990
   4   1s1/2  1/2  -1   1    -430.20887968      2312160.324     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393740      -209109.421    -0.998
   4   2s1/2  1/2  -1   2     -48.05391459       209109.548     0.998
                                                      0.127    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858617       -35186.613    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858022       -11729.152    -0.333
   4   2p1/2 -1/2   1   5     -40.74216899       -61882.993     0.332
   4   2p3/2  1/2  -2   2     -40.10857427        11728.598     0.333
   4   2p1/2  1/2   1   2     -40.74217481        61883.525    -0.332
   4   2p3/2  3/2  -2   2     -40.10856832        35186.635     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49311192       -29943.413    -1.000
   4   3s1/2  1/2  -1   3      -4.49305832        29943.358     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38592195        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590458        -1429.272    -0.333
   4   3p1/2 -1/2   1   5      -2.46261641        -7563.096     0.332
   4   3p3/2  1/2  -2   3      -2.38588721         1427.634     0.334
   4   3p1/2  1/2   1   3      -2.46263385         7564.745    -0.334
   4   3p3/2  3/2  -2   3      -2.38586985         4285.350     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277615      -345274.059    -0.997
   5   1s1/2  1/2  -1   1    -109.40277627       345274.059     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206143       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206156        23346.380     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293968        -3546.098    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293973        -1182.028    -0.333
   5   2p1/2 -1/2   1   6      -4.00528388        -6008.918     0.333
   5   2p3/2  1/2  -2   5      -3.97293978         1182.038     0.333
   5   2p1/2  1/2   1   2      -4.00528383         6008.909    -0.333
   5   2p3/2  3/2  -2   2      -3.97293983         3546.098     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    -355.64118385     -1761354.293    -0.992
   6   1s1/2  1/2  -1   1    -355.64118381      1761354.293     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322247      -154129.077    -0.999
   6   2s1/2  1/2  -1   2     -38.15322384       154129.069     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.28592177       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592213        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.70891526       -45067.402     0.332
   6   2p3/2  1/2  -2   2     -31.28592248         8615.373     0.333
   6   2p1/2  1/2   1   2     -31.70891491        45067.367    -0.332
   6   2p3/2  3/2  -2   2     -31.28592283        25846.065     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626621       -21246.355    -1.000
   6   3s1/2  1/2  -1   2      -3.38627022        21246.356     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299886        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300018         -990.655    -0.333
   6   3p1/2 -1/2   1   5      -1.70121679        -5197.077     0.333
   6   3p3/2  1/2  -2   2      -1.65300149          990.791     0.333
   6   3p1/2  1/2   1   2      -1.70121547         5196.941    -0.333
   6   3p3/2  3/2  -2   2      -1.65300280         2972.170     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853157     -2023733.502    -0.991
   7   1s1/2  1/2  -1   1    -392.04853156      2023733.501     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429371      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00430356       180157.981     0.998
                                                     -0.055     0.000

   7   2p3/2 -3/2  -2   9     -35.60830653       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830911       -10091.878    -0.333
   7   2p1/2 -1/2   1   5     -36.12860191       -53013.436     0.332
   7   2p3/2  1/2  -2   7     -35.60831169        10092.129     0.333
   7   2p1/2  1/2   1   2     -36.12859939        53013.194    -0.332
   7   2p3/2  3/2  -2   2     -35.60831426        30276.005     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94828888       -25406.487    -1.000
   7   3s1/2  1/2  -1   3      -3.94831439        25406.505     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981291        -3603.725    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982122        -1200.832    -0.334
   7   3p1/2 -1/2   1   5      -2.09135180        -6330.181     0.333
   7   3p3/2  1/2  -2   3      -2.02982952         1201.653     0.333
   7   3p1/2  1/2   1   3      -2.09134346         6329.356    -0.333
   7   3p3/2  3/2  -2   3      -2.02983783         3603.729     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (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    -430.21522192     -2312161.424    -0.990
   8   1s1/2  1/2  -1   1    -430.21522203      2312161.422     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05990976      -209110.023    -0.998
   8   2s1/2  1/2  -1   2     -48.05991936       209109.969     0.998
                                                     -0.053     0.000

   8   2p3/2 -3/2  -2   9     -40.11458628       -35186.753    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458879       -11728.799    -0.333
   8   2p1/2 -1/2   1   5     -40.74818853       -61883.590     0.332
   8   2p3/2  1/2  -2   2     -40.11459130        11729.033     0.333
   8   2p1/2  1/2   1   2     -40.74818607        61883.365    -0.332
   8   2p3/2  3/2  -2   2     -40.11459382        35186.744     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833848       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836090        29949.345     1.000
                                                      0.023    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085151        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085877        -1428.635    -0.333
   8   3p1/2 -1/2   1   5      -2.46762949        -7566.929     0.333
   8   3p3/2  1/2  -2   3      -2.39086603         1429.320     0.333
   8   3p1/2  1/2   1   3      -2.46762220         7566.239    -0.333
   8   3p3/2  3/2  -2   3      -2.39087329         4286.935     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       -0.0317757881
                  INT       -0.0317757881     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000393
                  INT       -0.0000000393     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000094
                  INT        0.0000000094     RAT   0.9999999985
 IT   2  charge   DNS       -0.0358683997
                  INT       -0.0358683997     RAT   1.0000000000
 IT   2  spin     DNS        0.0000034512
                  INT        0.0000034512     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001890
                  INT       -0.0000001890     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136834
                  INT       -0.0139136834     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000094746
                  INT       -0.0000094746     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004960
                  INT        0.0000004960     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049944
                  INT        0.0064049944     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000172432
                  INT       -0.0000172432     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001389
                  INT        0.0000001389     RAT   1.0000000001
 IT   5  charge   DNS       -0.0322304782
                  INT       -0.0322304782     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000755
                  INT        0.0000000755     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000033
                  INT       -0.0000000033     RAT   1.0000000046
 IT   6  charge   DNS       -0.0443876230
                  INT       -0.0443876230     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007333
                  INT       -0.0000007333     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002675
                  INT        0.0000002675     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583452
                  INT       -0.0304583452     RAT   1.0000000000
 IT   7  spin     DNS        0.0000099006
                  INT        0.0000099006     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003576
                  INT       -0.0000003576     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206598
                  INT       -0.0100206598     RAT   1.0000000000
 IT   8  spin     DNS        0.0000161339
                  INT        0.0000161339     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003624
                  INT       -0.0000003624     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000828
 <SCF>:     TOTDOSEF    33.2293396985  TOTDOSEFX   33.2293396985

 <CHRDNS>:  TOTNOS       9.0000000828  DQ           0.0000000828
 <CHRDNS>:  TOTDOS      33.2293396985  TOTDOSX     33.2293396985


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

 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    0.69801056


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.01 v+c   -0.01
 E_band         1.28434357 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.01 s     -0.01
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0014   0.0000   0.00005 -0.00000     0.01 v+c    0.00
 E_band         2.19887215 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.04
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   18.6745   3.5891   -0.0013  -0.0003  -0.00003  0.00001     0.00 cor    0.04
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0003  -0.00003  0.00001    -0.02 v+c    0.02
 E_band         2.84807212 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.08
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0007  -0.00028  0.00001     0.01 cor    0.08
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0014  -0.0007  -0.00028  0.00001    -0.04 v+c    0.04
 E_band         3.49027922 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501889 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0014   0.0000  -0.00006  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0016   0.0000  -0.00006  0.00000     0.01 v+c    0.00
 E_band         2.17647006 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   18.0725   3.5866    0.0019   0.0003  -0.00003 -0.00001    -0.00 cor   -0.04
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0020   0.0003  -0.00003 -0.00001     0.03 v+c   -0.01
 E_band         2.82226707 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.03
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.9615   4.6061    0.0008   0.0004   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0009   0.0004   0.00009 -0.00000     0.02 v+c   -0.01
 E_band         3.47091090 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049952 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992089169623     
 <SCF>:   QEL    21.905341896800980     
 <SCF>:   QEL    22.998847286274405     
 <SCF>:   QEL    24.079077839610573     
 <SCF>:   QEL    13.000618695030093     
 <SCF>:   QEL    21.923122881984323     
 <SCF>:   QEL    23.015333994287325     
 <SCF>:   QEL    24.095973317989376     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  3.1074D-06     B =  2.1502D-06
     rms-error for type  2:  V =  5.8940D-06     B =  1.1072D-05
     rms-error for type  3:  V =  1.0966D-05     B =  1.7500D-05
     rms-error for type  4:  V =  3.5538D-06     B =  1.1432D-05
     rms-error for type  5:  V =  1.0048D-06     B =  9.7191D-07
     rms-error for type  6:  V =  1.1085D-06     B =  8.7012D-06
     rms-error for type  7:  V =  8.0819D-06     B =  1.6011D-05
     rms-error for type  8:  V =  8.4180D-06     B =  1.0365D-05
     iter.  82     average:  V =  1.0966D-05     B =  1.7500D-05

     execution time for last iteration        11.089 sec


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


 *******************************************************************************
  82 ERR 0.110E-04 0.175E-04 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393020     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631285     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142448     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698236
          Ti     2  22   2  p  3/2     -31.275238     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038940     2     2    core     -
          V      3  23   2  s  1/2     -42.994441     2     4    core     -
          V      3  23   2  p  1/2     -36.118777
          V      3  23   2  p  3/2     -35.598486     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208880     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053926     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742172
          Cr     4  24   2  p  3/2     -40.108578     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402776     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641184     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048532     2     2    core     -
          V      7  23   2  s  1/2     -43.004299     2     4    core     -
          V      7  23   2  p  1/2     -36.128601
          V      7  23   2  p  3/2     -35.608311     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215223     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059915     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748188
          Cr     8  24   2  p  3/2     -40.114590     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302007      -345272.573    -0.997
   1   1s1/2  1/2  -1   1    -109.39302007       345272.573     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482995       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482996        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563646        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563647        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796806        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563647         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796805         6006.773    -0.333
   1   2p3/2  3/2  -2   1      -3.96563648         3544.822     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    -355.63128528     -1761355.004    -0.992
   2   1s1/2  1/2  -1   1    -355.63128532      1761355.004     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244715      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.14244826       154129.510     0.999
                                                     -0.006     0.000

   2   2p3/2 -3/2  -2  10     -31.27523800       -25846.295    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523830        -8615.416    -0.333
   2   2p1/2 -1/2   1   5     -31.69823598       -45067.810     0.332
   2   2p3/2  1/2  -2   7     -31.27523860         8615.447     0.333
   2   2p1/2  1/2   1   2     -31.69823569        45067.780    -0.332
   2   2p3/2  3/2  -2   1     -31.27523890        25846.294     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812778       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813120        21231.835     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561051        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561166         -989.551    -0.333
   2   3p1/2 -1/2   1   5      -1.69376014        -5191.379     0.333
   2   3p3/2  1/2  -2   2      -1.64561281          989.671     0.333
   2   3p1/2  1/2   1   2      -1.69375898         5191.259    -0.333
   2   3p3/2  3/2  -2   2      -1.64561397         2968.833     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03893974     -2023733.403    -0.991
   3   1s1/2  1/2  -1   1    -392.03893981      2023733.404     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444552      -180157.931    -0.998
   3   2s1/2  1/2  -1   2     -42.99443621       180157.983     0.998
                                                      0.052    -0.000

   3   2p3/2 -3/2  -2   9     -35.59848927       -30276.062    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848684       -10092.141    -0.333
   3   2p1/2 -1/2   1   5     -36.11877598       -53013.307     0.332
   3   2p3/2  1/2  -2   7     -35.59848441        10091.904     0.333
   3   2p1/2  1/2   1   2     -36.11877835        53013.535    -0.332
   3   2p3/2  3/2  -2   2     -35.59848199        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021491       -25395.424    -1.000
   3   3s1/2  1/2  -1   3      -3.94019082        25395.406     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.02226421        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225637        -1200.733    -0.333
   3   3p1/2 -1/2   1   5      -2.08371569        -6324.803     0.333
   3   3p3/2  1/2  -2   3      -2.02224854         1199.959     0.334
   3   3p1/2  1/2   1   3      -2.08372355         6325.581    -0.333
   3   3p3/2  3/2  -2   3      -2.02224071         3601.035     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20888031     -2312160.321    -0.990
   4   1s1/2  1/2  -1   1    -430.20888025      2312160.325     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393761      -209109.422    -0.998
   4   2s1/2  1/2  -1   2     -48.05391488       209109.549     0.998
                                                      0.127    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858642       -35186.614    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858050       -11729.151    -0.333
   4   2p1/2 -1/2   1   5     -40.74216929       -61882.994     0.332
   4   2p3/2  1/2  -2   2     -40.10857457        11728.599     0.333
   4   2p1/2  1/2   1   2     -40.74217509        61883.524    -0.332
   4   2p3/2  3/2  -2   2     -40.10856864        35186.635     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49311182       -29943.414    -1.000
   4   3s1/2  1/2  -1   3      -4.49305841        29943.359     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38592185        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590454        -1429.269    -0.333
   4   3p1/2 -1/2   1   5      -2.46261644        -7563.099     0.332
   4   3p3/2  1/2  -2   3      -2.38588724         1427.637     0.334
   4   3p1/2  1/2   1   3      -2.46263382         7564.742    -0.334
   4   3p3/2  3/2  -2   3      -2.38586995         4285.350     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277622      -345274.059    -0.997
   5   1s1/2  1/2  -1   1    -109.40277634       345274.059     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206143       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206157        23346.380     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293969        -3546.098    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293974        -1182.028    -0.333
   5   2p1/2 -1/2   1   6      -4.00528389        -6008.918     0.333
   5   2p3/2  1/2  -2   5      -3.97293979         1182.038     0.333
   5   2p1/2  1/2   1   2      -4.00528384         6008.909    -0.333
   5   2p3/2  3/2  -2   2      -3.97293984         3546.098     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    -355.64118410     -1761354.293    -0.992
   6   1s1/2  1/2  -1   1    -355.64118406      1761354.293     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322257      -154129.077    -0.999
   6   2s1/2  1/2  -1   2     -38.15322391       154129.070     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.28592188       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592223        -8615.337    -0.333
   6   2p1/2 -1/2   1   5     -31.70891536       -45067.401     0.332
   6   2p3/2  1/2  -2   2     -31.28592258         8615.373     0.333
   6   2p1/2  1/2   1   2     -31.70891501        45067.367    -0.332
   6   2p3/2  3/2  -2   2     -31.28592292        25846.065     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626624       -21246.355    -1.000
   6   3s1/2  1/2  -1   2      -3.38627018        21246.356     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299889        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300018         -990.656    -0.333
   6   3p1/2 -1/2   1   5      -1.70121677        -5197.076     0.333
   6   3p3/2  1/2  -2   2      -1.65300148          990.790     0.333
   6   3p1/2  1/2   1   2      -1.70121548         5196.942    -0.333
   6   3p3/2  3/2  -2   2      -1.65300277         2972.170     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853191     -2023733.502    -0.991
   7   1s1/2  1/2  -1   1    -392.04853190      2023733.501     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429390      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00430368       180157.982     0.998
                                                     -0.054     0.000

   7   2p3/2 -3/2  -2   9     -35.60830674       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830930       -10091.879    -0.333
   7   2p1/2 -1/2   1   5     -36.12860208       -53013.435     0.332
   7   2p3/2  1/2  -2   7     -35.60831185        10092.128     0.333
   7   2p1/2  1/2   1   2     -36.12859958        53013.195    -0.332
   7   2p3/2  3/2  -2   2     -35.60831441        30276.006     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94828898       -25406.487    -1.000
   7   3s1/2  1/2  -1   3      -3.94831429        25406.505     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981301        -3603.725    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982125        -1200.836    -0.334
   7   3p1/2 -1/2   1   5      -2.09135177        -6330.178     0.333
   7   3p3/2  1/2  -2   3      -2.02982949         1201.650     0.333
   7   3p1/2  1/2   1   3      -2.09134350         6329.360    -0.333
   7   3p3/2  3/2  -2   3      -2.02983774         3603.729     1.000
                                                      0.000    -0.000

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


          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    -430.21522265     -2312161.424    -0.990
   8   1s1/2  1/2  -1   1    -430.21522275      2312161.423     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991010      -209110.024    -0.998
   8   2s1/2  1/2  -1   2     -48.05991975       209109.970     0.998
                                                     -0.053     0.000

   8   2p3/2 -3/2  -2   9     -40.11458667       -35186.753    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458920       -11728.799    -0.333
   8   2p1/2 -1/2   1   5     -40.74818896       -61883.591     0.332
   8   2p3/2  1/2  -2   2     -40.11459173        11729.034     0.333
   8   2p1/2  1/2   1   2     -40.74818648        61883.365    -0.332
   8   2p3/2  3/2  -2   2     -40.11459425        35186.744     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833849       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836105        29949.346     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085152        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085882        -1428.633    -0.333
   8   3p1/2 -1/2   1   5      -2.46762958        -7566.931     0.333
   8   3p3/2  1/2  -2   3      -2.39086613         1429.322     0.333
   8   3p1/2  1/2   1   3      -2.46762225         7566.237    -0.333
   8   3p3/2  3/2  -2   3      -2.39087343         4286.935     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       -0.0317757886
                  INT       -0.0317757886     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000404
                  INT       -0.0000000404     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000094
                  INT        0.0000000094     RAT   0.9999999975
 IT   2  charge   DNS       -0.0358684025
                  INT       -0.0358684025     RAT   1.0000000000
 IT   2  spin     DNS        0.0000034135
                  INT        0.0000034135     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001885
                  INT       -0.0000001885     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136974
                  INT       -0.0139136974     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000094259
                  INT       -0.0000094259     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004920
                  INT        0.0000004920     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049728
                  INT        0.0064049728     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000171998
                  INT       -0.0000171998     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001378
                  INT        0.0000001378     RAT   1.0000000002
 IT   5  charge   DNS       -0.0322304786
                  INT       -0.0322304786     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000735
                  INT        0.0000000735     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000033
                  INT       -0.0000000033     RAT   1.0000000030
 IT   6  charge   DNS       -0.0443876269
                  INT       -0.0443876269     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007384
                  INT       -0.0000007384     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002660
                  INT        0.0000002660     RAT   0.9999999999
 IT   7  charge   DNS       -0.0304583495
                  INT       -0.0304583495     RAT   1.0000000000
 IT   7  spin     DNS        0.0000098367
                  INT        0.0000098367     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003561
                  INT       -0.0000003561     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206218
                  INT       -0.0100206218     RAT   1.0000000000
 IT   8  spin     DNS        0.0000161237
                  INT        0.0000161237     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003629
                  INT       -0.0000003629     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001354
 <SCF>:     TOTDOSEF    33.2293403328  TOTDOSEFX   33.2293403328

 <CHRDNS>:  TOTNOS       9.0000001354  DQ           0.0000001354
 <CHRDNS>:  TOTDOS      33.2293403328  TOTDOSX     33.2293403328


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

 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    0.69801056


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.01 v+c   -0.01
 E_band         1.28434356 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.01 s     -0.01
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0014   0.0000   0.00005 -0.00000     0.01 v+c    0.00
 E_band         2.19887209 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.04
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   18.6745   3.5891   -0.0013  -0.0003  -0.00003  0.00001     0.00 cor    0.04
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0003  -0.00003  0.00001    -0.02 v+c    0.02
 E_band         2.84807198 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.08
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0007  -0.00028  0.00001     0.01 cor    0.08
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0014  -0.0007  -0.00028  0.00001    -0.04 v+c    0.04
 E_band         3.49027886 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501887 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0014   0.0000  -0.00006  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0015   0.0000  -0.00006  0.00000     0.01 v+c    0.00
 E_band         2.17646996 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   18.0725   3.5866    0.0019   0.0003  -0.00003 -0.00001    -0.00 cor   -0.04
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0020   0.0003  -0.00003 -0.00001     0.03 v+c   -0.01
 E_band         2.82226689 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.03
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.9615   4.6061    0.0008   0.0004   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0009   0.0004   0.00009 -0.00000     0.02 v+c   -0.01
 E_band         3.47091173 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049950 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992091274064     
 <SCF>:   QEL    21.905341840614906     
 <SCF>:   QEL    22.998847071153442     
 <SCF>:   QEL    24.079077242273900     
 <SCF>:   QEL    13.000618663241063     
 <SCF>:   QEL    21.923122720854010     
 <SCF>:   QEL    23.015333667179377     
 <SCF>:   QEL    24.095974795371056     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  8.6936D-07     B =  2.1254D-06
     rms-error for type  2:  V =  4.1925D-06     B =  1.0903D-05
     rms-error for type  3:  V =  1.0364D-05     B =  1.7275D-05
     rms-error for type  4:  V =  4.0395D-06     B =  1.1331D-05
     rms-error for type  5:  V =  1.7979D-06     B =  9.6168D-07
     rms-error for type  6:  V =  4.8526D-06     B =  8.5119D-06
     rms-error for type  7:  V =  1.7353D-06     B =  1.5852D-05
     rms-error for type  8:  V =  8.0853D-06     B =  1.0193D-05
     iter.  83     average:  V =  1.0364D-05     B =  1.7275D-05

     execution time for last iteration        11.085 sec


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


 *******************************************************************************
  83 ERR 0.104E-04 0.173E-04 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393020     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631286     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142448     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698236
          Ti     2  22   2  p  3/2     -31.275239     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038940     2     2    core     -
          V      3  23   2  s  1/2     -42.994441     2     4    core     -
          V      3  23   2  p  1/2     -36.118777
          V      3  23   2  p  3/2     -35.598486     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022252     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208881     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053927     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742173
          Cr     4  24   2  p  3/2     -40.108578     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402776     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641184     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153223     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708915
          Ti     6  22   2  p  3/2     -31.285923     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048532     2     2    core     -
          V      7  23   2  s  1/2     -43.004299     2     4    core     -
          V      7  23   2  p  1/2     -36.128601
          V      7  23   2  p  3/2     -35.608311     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215223     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059915     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748188
          Cr     8  24   2  p  3/2     -40.114591     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302014      -345272.573    -0.997
   1   1s1/2  1/2  -1   1    -109.39302014       345272.573     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482995       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482996        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563646        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563647        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796806        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563647         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796805         6006.773    -0.333
   1   2p3/2  3/2  -2   1      -3.96563648         3544.822     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    -355.63128554     -1761355.005    -0.992
   2   1s1/2  1/2  -1   1    -355.63128558      1761355.004     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244725      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.14244834       154129.510     0.999
                                                     -0.006     0.000

   2   2p3/2 -3/2  -2  10     -31.27523812       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523842        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.69823609       -45067.810     0.332
   2   2p3/2  1/2  -2   2     -31.27523871         8615.447     0.333
   2   2p1/2  1/2   1   2     -31.69823580        45067.781    -0.332
   2   2p3/2  3/2  -2   1     -31.27523900        25846.295     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812781       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813117        21231.835     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561054        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561167         -989.552    -0.333
   2   3p1/2 -1/2   1   5      -1.69376013        -5191.378     0.333
   2   3p3/2  1/2  -2   2      -1.64561280          989.670     0.333
   2   3p1/2  1/2   1   2      -1.69375899         5191.260    -0.333
   2   3p3/2  3/2  -2   2      -1.64561394         2968.833     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: -0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894023     -2023733.403    -0.991
   3   1s1/2  1/2  -1   1    -392.03894030      2023733.404     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444573      -180157.931    -0.998
   3   2s1/2  1/2  -1   2     -42.99443654       180157.983     0.998
                                                      0.051    -0.000

   3   2p3/2 -3/2  -2   9     -35.59848952       -30276.063    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848712       -10092.139    -0.333
   3   2p1/2 -1/2   1   5     -36.11877629       -53013.308     0.332
   3   2p3/2  1/2  -2   7     -35.59848472        10091.905     0.333
   3   2p1/2  1/2   1   2     -36.11877863        53013.533    -0.332
   3   2p3/2  3/2  -2   2     -35.59848233        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021479       -25395.424    -1.000
   3   3s1/2  1/2  -1   3      -3.94019100        25395.407     1.000
                                                     -0.017     0.000

   3   3p3/2 -3/2  -2  14      -2.02226408        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225635        -1200.728    -0.333
   3   3p1/2 -1/2   1   5      -2.08371577        -6324.808     0.333
   3   3p3/2  1/2  -2   3      -2.02224861         1199.964     0.334
   3   3p1/2  1/2   1   3      -2.08372353         6325.577    -0.333
   3   3p3/2  3/2  -2   3      -2.02224088         3601.035     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000006

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20888104     -2312160.322    -0.990
   4   1s1/2  1/2  -1   1    -430.20888098      2312160.325     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393789      -209109.423    -0.998
   4   2s1/2  1/2  -1   2     -48.05391527       209109.550     0.998
                                                      0.126    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858677       -35186.614    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858087       -11729.150    -0.333
   4   2p1/2 -1/2   1   5     -40.74216970       -61882.996     0.332
   4   2p3/2  1/2  -2   2     -40.10857497        11728.600     0.333
   4   2p1/2  1/2   1   2     -40.74217547        61883.523    -0.332
   4   2p3/2  3/2  -2   2     -40.10856907        35186.635     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49311172       -29943.414    -1.000
   4   3s1/2  1/2  -1   3      -4.49305856        29943.359     1.000
                                                     -0.055     0.000

   4   3p3/2 -3/2  -2  14      -2.38592174        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590452        -1429.265    -0.333
   4   3p1/2 -1/2   1   5      -2.46261650        -7563.103     0.332
   4   3p3/2  1/2  -2   3      -2.38588730         1427.641     0.334
   4   3p1/2  1/2   1   3      -2.46263380         7564.739    -0.334
   4   3p3/2  3/2  -2   3      -2.38587009         4285.351     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.075
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277631      -345274.059    -0.997
   5   1s1/2  1/2  -1   1    -109.40277643       345274.059     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206145       -23346.380    -1.000
   5   2s1/2  1/2  -1   2      -6.76206158        23346.380     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293971        -3546.098    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293976        -1182.028    -0.333
   5   2p1/2 -1/2   1   6      -4.00528391        -6008.918     0.333
   5   2p3/2  1/2  -2   5      -3.97293981         1182.038     0.333
   5   2p1/2  1/2   1   2      -4.00528386         6008.909    -0.333
   5   2p3/2  3/2  -2   2      -3.97293986         3546.098     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    -355.64118441     -1761354.293    -0.992
   6   1s1/2  1/2  -1   1    -355.64118437      1761354.294     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322269      -154129.078    -0.999
   6   2s1/2  1/2  -1   2     -38.15322401       154129.070     0.999
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2  10     -31.28592203       -25846.066    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592237        -8615.338    -0.333
   6   2p1/2 -1/2   1   5     -31.70891549       -45067.401     0.332
   6   2p3/2  1/2  -2   2     -31.28592271         8615.373     0.333
   6   2p1/2  1/2   1   2     -31.70891516        45067.368    -0.332
   6   2p3/2  3/2  -2   2     -31.28592305        25846.065     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626628       -21246.355    -1.000
   6   3s1/2  1/2  -1   2      -3.38627015        21246.356     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299893        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300020         -990.657    -0.333
   6   3p1/2 -1/2   1   5      -1.70121677        -5197.075     0.333
   6   3p3/2  1/2  -2   2      -1.65300147          990.789     0.333
   6   3p1/2  1/2   1   2      -1.70121550         5196.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65300273         2972.170     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853235     -2023733.503    -0.991
   7   1s1/2  1/2  -1   1    -392.04853234      2023733.502     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429416      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00430384       180157.983     0.998
                                                     -0.054     0.000

   7   2p3/2 -3/2  -2   9     -35.60830701       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60830954       -10091.880    -0.333
   7   2p1/2 -1/2   1   5     -36.12860231       -53013.434     0.332
   7   2p3/2  1/2  -2   7     -35.60831208        10092.127     0.333
   7   2p1/2  1/2   1   2     -36.12859983        53013.196    -0.332
   7   2p3/2  3/2  -2   2     -35.60831461        30276.006     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94828912       -25406.487    -1.000
   7   3s1/2  1/2  -1   3      -3.94831420        25406.505     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981314        -3603.725    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982131        -1200.839    -0.334
   7   3p1/2 -1/2   1   5      -2.09135175        -6330.174     0.333
   7   3p3/2  1/2  -2   3      -2.02982947         1201.646     0.333
   7   3p1/2  1/2   1   3      -2.09134355         6329.364    -0.333
   7   3p3/2  3/2  -2   3      -2.02983764         3603.730     1.000
                                                      0.000    -0.000

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


          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    -430.21522343     -2312161.425    -0.990
   8   1s1/2  1/2  -1   1    -430.21522353      2312161.423     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991042      -209110.025    -0.998
   8   2s1/2  1/2  -1   2     -48.05992015       209109.971     0.998
                                                     -0.054     0.000

   8   2p3/2 -3/2  -2   9     -40.11458705       -35186.753    -0.998
   8   2p3/2 -1/2  -2   3     -40.11458960       -11728.798    -0.333
   8   2p1/2 -1/2   1   5     -40.74818938       -61883.592     0.332
   8   2p3/2  1/2  -2   2     -40.11459214        11729.035     0.333
   8   2p1/2  1/2   1   2     -40.74818689        61883.364    -0.332
   8   2p3/2  3/2  -2   2     -40.11459469        35186.744     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833842       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836115        29949.346     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085145        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085881        -1428.631    -0.333
   8   3p1/2 -1/2   1   5      -2.46762963        -7566.934     0.333
   8   3p3/2  1/2  -2   3      -2.39086617         1429.324     0.333
   8   3p1/2  1/2   1   3      -2.46762223         7566.235    -0.333
   8   3p3/2  3/2  -2   3      -2.39087353         4286.935     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.032
  *********************************************************


          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       -0.0317757882
                  INT       -0.0317757882     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000417
                  INT       -0.0000000417     RAT   1.0000000006
 IT   1  orbital  DNS        0.0000000093
                  INT        0.0000000093     RAT   0.9999999991
 IT   2  charge   DNS       -0.0358684028
                  INT       -0.0358684028     RAT   1.0000000000
 IT   2  spin     DNS        0.0000033663
                  INT        0.0000033663     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001879
                  INT       -0.0000001879     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139136974
                  INT       -0.0139136974     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000093649
                  INT       -0.0000093649     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004870
                  INT        0.0000004870     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049752
                  INT        0.0064049752     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000171452
                  INT       -0.0000171452     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001366
                  INT        0.0000001366     RAT   0.9999999994
 IT   5  charge   DNS       -0.0322304784
                  INT       -0.0322304784     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000710
                  INT        0.0000000710     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000032
                  INT       -0.0000000032     RAT   1.0000000046
 IT   6  charge   DNS       -0.0443876266
                  INT       -0.0443876266     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007447
                  INT       -0.0000007447     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002640
                  INT        0.0000002640     RAT   0.9999999999
 IT   7  charge   DNS       -0.0304583496
                  INT       -0.0304583496     RAT   1.0000000000
 IT   7  spin     DNS        0.0000097565
                  INT        0.0000097565     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003542
                  INT       -0.0000003542     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206245
                  INT       -0.0100206245     RAT   1.0000000000
 IT   8  spin     DNS        0.0000161109
                  INT        0.0000161109     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003637
                  INT       -0.0000003637     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000665
 <SCF>:     TOTDOSEF    33.2293415507  TOTDOSEFX   33.2293415507

 <CHRDNS>:  TOTNOS       9.0000000665  DQ           0.0000000665
 <CHRDNS>:  TOTDOS      33.2293415507  TOTDOSX     33.2293415507


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

 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    0.69801056


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.01 v+c   -0.01
 E_band         1.28434356 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.01 s     -0.01
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0014   0.0000   0.00005 -0.00000     0.01 v+c    0.00
 E_band         2.19887209 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   18.6745   3.5891   -0.0013  -0.0003  -0.00003  0.00001     0.00 cor    0.03
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0003  -0.00003  0.00001    -0.02 v+c    0.02
 E_band         2.84807198 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.08
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0007  -0.00027  0.00001     0.01 cor    0.07
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0014  -0.0007  -0.00028  0.00001    -0.04 v+c    0.04
 E_band         3.49027890 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501887 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0014   0.0000  -0.00006  0.00000     0.00 cor   -0.01
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0015   0.0000  -0.00006  0.00000     0.01 v+c    0.00
 E_band         2.17646997 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   18.0725   3.5866    0.0019   0.0003  -0.00003 -0.00001    -0.00 cor   -0.04
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0020   0.0003  -0.00003 -0.00001     0.03 v+c   -0.01
 E_band         2.82226690 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.03
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.9615   4.6061    0.0008   0.0004   0.00009 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0009   0.0004   0.00009 -0.00000     0.02 v+c   -0.01
 E_band         3.47091165 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049949 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992095027737     
 <SCF>:   QEL    21.905341850819610     
 <SCF>:   QEL    22.998847045700501     
 <SCF>:   QEL    24.079077315918255     
 <SCF>:   QEL    13.000618667430537     
 <SCF>:   QEL    21.923122750661928     
 <SCF>:   QEL    23.015333691498675     
 <SCF>:   QEL    24.095974659991494     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885171

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  9.2969D-07     B =  2.0945D-06
     rms-error for type  2:  V =  4.0739D-06     B =  1.0692D-05
     rms-error for type  3:  V =  9.5599D-06     B =  1.6994D-05
     rms-error for type  4:  V =  3.4316D-06     B =  1.1206D-05
     rms-error for type  5:  V =  1.5538D-06     B =  9.4897D-07
     rms-error for type  6:  V =  4.2135D-06     B =  8.2768D-06
     rms-error for type  7:  V =  2.0820D-06     B =  1.5654D-05
     rms-error for type  8:  V =  6.5958D-06     B =  9.9781D-06
     iter.  84     average:  V =  9.5599D-06     B =  1.6994D-05

     execution time for last iteration        11.200 sec


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


 *******************************************************************************
  84 ERR 0.956E-05 0.170E-04 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885171    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631288     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038945     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118780
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208888     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053930     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742176
          Cr     4  24   2  p  3/2     -40.108582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153224     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048537     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128603
          V      7  23   2  p  3/2     -35.608313     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215231     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059919     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748192
          Cr     8  24   2  p  3/2     -40.114595     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302087      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302086       345272.574     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482996       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482996        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563648        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563649        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796808        -6006.774     0.333
   1   2p3/2  1/2  -2   6      -3.96563649         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796807         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563650         3544.822     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    -355.63128818     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128821      1761355.006     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244833      -154129.518    -0.999
   2   2s1/2  1/2  -1   2     -38.14244920       154129.514     0.999
                                                     -0.005     0.000

   2   2p3/2 -3/2  -2  10     -31.27523937       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523960        -8615.420    -0.333
   2   2p1/2 -1/2   1   5     -31.69823723       -45067.808     0.332
   2   2p3/2  1/2  -2   2     -31.27523984         8615.444     0.333
   2   2p1/2  1/2   1   2     -31.69823700        45067.785    -0.332
   2   2p3/2  3/2  -2   1     -31.27524007        25846.295     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812815       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813081        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561089        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561179         -989.564    -0.333
   2   3p1/2 -1/2   1   5      -1.69376001        -5191.366     0.333
   2   3p3/2  1/2  -2   2      -1.64561269          989.658     0.333
   2   3p1/2  1/2   1   2      -1.69375912         5191.273    -0.333
   2   3p3/2  3/2  -2   2      -1.64561359         2968.833     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894515     -2023733.406    -0.991
   3   1s1/2  1/2  -1   1    -392.03894520      2023733.407     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444774      -180157.940    -0.998
   3   2s1/2  1/2  -1   2     -42.99443982       180157.985     0.998
                                                      0.044    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849195       -30276.064    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848988       -10092.123    -0.333
   3   2p1/2 -1/2   1   5     -36.11877940       -53013.326     0.332
   3   2p3/2  1/2  -2   3     -35.59848781        10091.922     0.333
   3   2p1/2  1/2   1   2     -36.11878142        53013.520    -0.332
   3   2p3/2  3/2  -2   2     -35.59848575        30276.072     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021344       -25395.426    -1.000
   3   3s1/2  1/2  -1   3      -3.94019295        25395.411     1.000
                                                     -0.015     0.000

   3   3p3/2 -3/2  -2  14      -2.02226272        -3601.040    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225605        -1200.675    -0.333
   3   3p1/2 -1/2   1   5      -2.08371655        -6324.863     0.333
   3   3p3/2  1/2  -2   3      -2.02224939         1200.017     0.334
   3   3p1/2  1/2   1   3      -2.08372324         6325.525    -0.333
   3   3p3/2  3/2  -2   3      -2.02224272         3601.036     1.000
                                                     -0.000     0.000

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


          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    -430.20888837     -2312160.327    -0.990
   4   1s1/2  1/2  -1   1    -430.20888829      2312160.331     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394067      -209109.436    -0.998
   4   2s1/2  1/2  -1   2     -48.05391918       209109.556     0.998
                                                      0.120    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859016       -35186.616    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858456       -11729.137    -0.333
   4   2p1/2 -1/2   1   5     -40.74217372       -61883.012     0.332
   4   2p3/2  1/2  -2   2     -40.10857895        11728.615     0.333
   4   2p1/2  1/2   1   2     -40.74217920        61883.514    -0.332
   4   2p3/2  3/2  -2   2     -40.10857335        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49311049       -29943.416    -1.000
   4   3s1/2  1/2  -1   3      -4.49306004        29943.364     1.000
                                                     -0.052     0.000

   4   3p3/2 -3/2  -2  14      -2.38592053        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590419        -1429.223    -0.333
   4   3p1/2 -1/2   1   5      -2.46261707        -7563.146     0.332
   4   3p3/2  1/2  -2   3      -2.38588785         1427.683     0.334
   4   3p1/2  1/2   1   3      -2.46263348         7564.698    -0.334
   4   3p3/2  3/2  -2   3      -2.38587152         4285.351     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          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    -109.40277724      -345274.060    -0.997
   5   1s1/2  1/2  -1   1    -109.40277735       345274.060     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206162       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206174        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293989        -3546.098    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293994        -1182.028    -0.333
   5   2p1/2 -1/2   1   6      -4.00528409        -6008.918     0.333
   5   2p3/2  1/2  -2   5      -3.97293998         1182.037     0.333
   5   2p1/2  1/2   1   2      -4.00528404         6008.909    -0.333
   5   2p3/2  3/2  -2   2      -3.97294003         3546.098     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    -355.64118760     -1761354.296    -0.992
   6   1s1/2  1/2  -1   1    -355.64118756      1761354.296     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322398      -154129.081    -0.999
   6   2s1/2  1/2  -1   2     -38.15322501       154129.075     0.999
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2  10     -31.28592351       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592377        -8615.342    -0.333
   6   2p1/2 -1/2   1   5     -31.70891683       -45067.399     0.332
   6   2p3/2  1/2  -2   2     -31.28592404         8615.369     0.333
   6   2p1/2  1/2   1   2     -31.70891658        45067.373    -0.332
   6   2p3/2  3/2  -2   1     -31.28592430        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626675       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626976        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299941        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300039         -990.672    -0.333
   6   3p1/2 -1/2   1   5      -1.70121667        -5197.060     0.333
   6   3p3/2  1/2  -2   2      -1.65300137          990.774     0.333
   6   3p1/2  1/2   1   2      -1.70121569         5196.958    -0.333
   6   3p3/2  3/2  -2   2      -1.65300236         2972.170     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: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853678     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853677      2023733.505     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429673      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00430542       180157.991     0.998
                                                     -0.048     0.000

   7   2p3/2 -3/2  -2   9     -35.60830976       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831203       -10091.893    -0.333
   7   2p1/2 -1/2   1   5     -36.12860456       -53013.424     0.332
   7   2p3/2  1/2  -2   3     -35.60831430        10092.115     0.333
   7   2p1/2  1/2   1   2     -36.12860233        53013.210    -0.332
   7   2p3/2  3/2  -2   2     -35.60831657        30276.007     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829059       -25406.490    -1.000
   7   3s1/2  1/2  -1   3      -3.94831309        25406.506     1.000
                                                      0.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981455        -3603.726    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982188        -1200.881    -0.334
   7   3p1/2 -1/2   1   5      -2.09135148        -6330.133     0.333
   7   3p3/2  1/2  -2   3      -2.02982920         1201.605     0.333
   7   3p1/2  1/2   1   3      -2.09134413         6329.406    -0.333
   7   3p3/2  3/2  -2   3      -2.02983653         3603.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          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    -430.21523141     -2312161.431    -0.990
   8   1s1/2  1/2  -1   1    -430.21523150      2312161.429     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991365      -209110.037    -0.998
   8   2s1/2  1/2  -1   2     -48.05992414       209109.979     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11459090       -35186.756    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459365       -11728.789    -0.333
   8   2p1/2 -1/2   1   5     -40.74819367       -61883.605     0.332
   8   2p3/2  1/2  -2   3     -40.11459639        11729.045     0.333
   8   2p1/2  1/2   1   2     -40.74819098        61883.360    -0.332
   8   2p3/2  3/2  -2   2     -40.11459913        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833767       -29949.325    -1.000
   8   3s1/2  1/2  -1   3      -4.49836223        29949.350     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085070        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085865        -1428.603    -0.333
   8   3p1/2 -1/2   1   5      -2.46763008        -7566.963     0.333
   8   3p3/2  1/2  -2   3      -2.39086661         1429.353     0.333
   8   3p1/2  1/2   1   3      -2.46762209         7566.207    -0.333
   8   3p3/2  3/2  -2   3      -2.39087457         4286.936     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: -0.00000002


 *******************************************************************************
                                <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       -0.0317757879
                  INT       -0.0317757879     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000564
                  INT       -0.0000000564     RAT   0.9999999997
 IT   1  orbital  DNS        0.0000000087
                  INT        0.0000000087     RAT   0.9999999938
 IT   2  charge   DNS       -0.0358683793
                  INT       -0.0358683793     RAT   1.0000000000
 IT   2  spin     DNS        0.0000028593
                  INT        0.0000028593     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001818
                  INT       -0.0000001818     RAT   0.9999999999
 IT   3  charge   DNS       -0.0139136961
                  INT       -0.0139136961     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000087086
                  INT       -0.0000087086     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004333
                  INT        0.0000004333     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049740
                  INT        0.0064049740     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000165519
                  INT       -0.0000165519     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001229
                  INT        0.0000001229     RAT   0.9999999994
 IT   5  charge   DNS       -0.0322304777
                  INT       -0.0322304777     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000441
                  INT        0.0000000441     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000023
                  INT       -0.0000000023     RAT   1.0000000214
 IT   6  charge   DNS       -0.0443876126
                  INT       -0.0443876126     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008119
                  INT       -0.0000008119     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002430
                  INT        0.0000002430     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583469
                  INT       -0.0304583469     RAT   1.0000000000
 IT   7  spin     DNS        0.0000088883
                  INT        0.0000088883     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003334
                  INT       -0.0000003334     RAT   0.9999999999
 IT   8  charge   DNS       -0.0100206335
                  INT       -0.0100206335     RAT   1.0000000000
 IT   8  spin     DNS        0.0000159695
                  INT        0.0000159695     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003714
                  INT       -0.0000003714     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000784
 <SCF>:     TOTDOSEF    33.2293469414  TOTDOSEFX   33.2293469414

 <CHRDNS>:  TOTNOS       9.0000000784  DQ           0.0000000784
 <CHRDNS>:  TOTDOS      33.2293469414  TOTDOSX     33.2293469414


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

 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    0.69801056


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.00 v+c   -0.01
 E_band         1.28434358 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.01 s     -0.01
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.01
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0014   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887232 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0002  -0.00002  0.00000     0.00 cor    0.03
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0002  -0.00002  0.00000    -0.02 v+c    0.01
 E_band         2.84807198 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.07
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0006  -0.00026  0.00001     0.01 cor    0.07
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0013  -0.0007  -0.00026  0.00001    -0.04 v+c    0.03
 E_band         3.49027875 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501889 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0013   0.0000  -0.00006  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0014   0.0000  -0.00006  0.00000     0.01 v+c    0.00
 E_band         2.17647021 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.03
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0017   0.0003  -0.00003 -0.00000    -0.00 cor   -0.03
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0019   0.0003  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226701 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.03
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   20.9615   4.6061    0.0007   0.0004   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0008   0.0004   0.00010 -0.00000     0.02 v+c   -0.01
 E_band         3.47091134 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89049954 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992228483978     
 <SCF>:   QEL    21.905342354856337     
 <SCF>:   QEL    22.998846707216945     
 <SCF>:   QEL    24.079077038600342     
 <SCF>:   QEL    13.000618794904229     
 <SCF>:   QEL    21.923123230105539     
 <SCF>:   QEL    23.015333731551426     
 <SCF>:   QEL    24.095973958602499     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  1.4115D-06     B =  1.7642D-06
     rms-error for type  2:  V =  3.8375D-06     B =  8.4384D-06
     rms-error for type  3:  V =  2.4733D-06     B =  1.3962D-05
     rms-error for type  4:  V =  5.1845D-06     B =  9.8712D-06
     rms-error for type  5:  V =  1.9208D-07     B =  8.1951D-07
     rms-error for type  6:  V =  2.6582D-06     B =  5.7853D-06
     rms-error for type  7:  V =  1.3867D-06     B =  1.3519D-05
     rms-error for type  8:  V =  3.3398D-06     B =  7.6932D-06
     iter.  85     average:  V =  5.1845D-06     B =  1.3962D-05

     execution time for last iteration        11.116 sec


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


 *******************************************************************************
  85 ERR 0.518E-05 0.140E-04 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038948     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118782
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742179
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128605
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215236     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059921     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748195
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302127      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302126       345272.575     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482994       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482994        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563648        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563648        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796807        -6006.774     0.333
   1   2p3/2  1/2  -2   6      -3.96563648         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796807         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563649         3544.822     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    -355.63128963     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128965      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244891      -154129.520    -0.999
   2   2s1/2  1/2  -1   2     -38.14244962       154129.516     0.999
                                                     -0.004     0.000

   2   2p3/2 -3/2  -2  10     -31.27524004       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524023        -8615.422    -0.333
   2   2p1/2 -1/2   1   5     -31.69823783       -45067.807     0.332
   2   2p3/2  1/2  -2   2     -31.27524042         8615.442     0.333
   2   2p1/2  1/2   1   2     -31.69823764        45067.788    -0.332
   2   2p3/2  3/2  -2   1     -31.27524062        25846.296     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812832       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813054        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561107        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561182         -989.572    -0.333
   2   3p1/2 -1/2   1   5      -1.69375990        -5191.358     0.333
   2   3p3/2  1/2  -2   2      -1.64561257          989.650     0.333
   2   3p1/2  1/2   1   2      -1.69375915         5191.280    -0.333
   2   3p3/2  3/2  -2   2      -1.64561332         2968.833     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: -0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894780     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894784      2023733.409     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444872      -180157.946    -0.998
   3   2s1/2  1/2  -1   2     -42.99444161       180157.985     0.998
                                                      0.040    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849318       -30276.065    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849132       -10092.113    -0.333
   3   2p1/2 -1/2   1   5     -36.11878106       -53013.337     0.332
   3   2p3/2  1/2  -2   2     -35.59848946        10091.932     0.333
   3   2p1/2  1/2   1   2     -36.11878287        53013.511    -0.332
   3   2p3/2  3/2  -2   2     -35.59848761        30276.072     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021252       -25395.427    -1.000
   3   3s1/2  1/2  -1   3      -3.94019411        25395.414     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.02226179        -3601.040    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225580        -1200.642    -0.333
   3   3p1/2 -1/2   1   5      -2.08371699        -6324.897     0.333
   3   3p3/2  1/2  -2   3      -2.02224981         1200.050     0.333
   3   3p1/2  1/2   1   3      -2.08372299         6325.492    -0.333
   3   3p3/2  3/2  -2   3      -2.02224382         3601.037     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    -430.20889249     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889241      2312160.333     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394218      -209109.443    -0.998
   4   2s1/2  1/2  -1   2     -48.05392143       209109.559     0.998
                                                      0.116    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859203       -35186.618    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858662       -11729.128    -0.333
   4   2p1/2 -1/2   1   5     -40.74217599       -61883.023     0.332
   4   2p3/2  1/2  -2   2     -40.10858121        11728.624     0.333
   4   2p1/2  1/2   1   2     -40.74218129        61883.507    -0.332
   4   2p3/2  3/2  -2   2     -40.10857579        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310969       -29943.417    -1.000
   4   3s1/2  1/2  -1   3      -4.49306101        29943.366     1.000
                                                     -0.051     0.000

   4   3p3/2 -3/2  -2  14      -2.38591974        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590397        -1429.196    -0.333
   4   3p1/2 -1/2   1   5      -2.46261743        -7563.174     0.332
   4   3p3/2  1/2  -2   3      -2.38588821         1427.710     0.334
   4   3p1/2  1/2   1   3      -2.46263327         7564.671    -0.334
   4   3p3/2  3/2  -2   3      -2.38587245         4285.352     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.068
  *********************************************************


          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    -109.40277776      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277786       345274.061     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206170       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206182        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293998        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97294003        -1182.029    -0.333
   5   2p1/2 -1/2   1   6      -4.00528418        -6008.918     0.333
   5   2p3/2  1/2  -2   6      -3.97294007         1182.037     0.333
   5   2p1/2  1/2   1   2      -4.00528413         6008.910    -0.333
   5   2p3/2  3/2  -2   2      -3.97294012         3546.099     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    -355.64118936     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118932      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322466      -154129.082    -0.999
   6   2s1/2  1/2  -1   2     -38.15322552       154129.078     0.999
                                                     -0.005     0.000

   6   2p3/2 -3/2  -2  10     -31.28592430       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592452        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.70891755       -45067.398     0.332
   6   2p3/2  1/2  -2   2     -31.28592474         8615.367     0.333
   6   2p1/2  1/2   1   2     -31.70891733        45067.376    -0.332
   6   2p3/2  3/2  -2   1     -31.28592496        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626701       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626948        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299966        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300047         -990.681    -0.333
   6   3p1/2 -1/2   1   5      -1.70121658        -5197.051     0.333
   6   3p3/2  1/2  -2   2      -1.65300128          990.765     0.333
   6   3p1/2  1/2   1   2      -1.70121577         5196.967    -0.333
   6   3p3/2  3/2  -2   2      -1.65300208         2972.170     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    -392.04853920     -2023733.508    -0.991
   7   1s1/2  1/2  -1   1    -392.04853919      2023733.507     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429815      -180158.040    -0.998
   7   2s1/2  1/2  -1   2     -43.00430620       180157.995     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.60831127       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831337       -10091.901    -0.333
   7   2p1/2 -1/2   1   5     -36.12860574       -53013.417     0.332
   7   2p3/2  1/2  -2   3     -35.60831548        10092.107     0.333
   7   2p1/2  1/2   1   2     -36.12860368        53013.219    -0.332
   7   2p3/2  3/2  -2   2     -35.60831758        30276.008     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829148       -25406.492    -1.000
   7   3s1/2  1/2  -1   3      -3.94831232        25406.507     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981542        -3603.726    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982220        -1200.908    -0.334
   7   3p1/2 -1/2   1   5      -2.09135126        -6330.107     0.333
   7   3p3/2  1/2  -2   3      -2.02982898         1201.578     0.333
   7   3p1/2  1/2   1   3      -2.09134446         6329.433    -0.333
   7   3p3/2  3/2  -2   3      -2.02983577         3603.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          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    -430.21523583     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523591      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991538      -209110.044    -0.998
   8   2s1/2  1/2  -1   2     -48.05992635       209109.983     0.998
                                                     -0.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11459298       -35186.758    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459585       -11728.784    -0.333
   8   2p1/2 -1/2   1   5     -40.74819602       -61883.613     0.332
   8   2p3/2  1/2  -2   3     -40.11459872        11729.051     0.333
   8   2p1/2  1/2   1   2     -40.74819322        61883.356    -0.332
   8   2p3/2  3/2  -2   2     -40.11460159        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833715       -29949.327    -1.000
   8   3s1/2  1/2  -1   3      -4.49836287        29949.353     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085017        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085851        -1428.585    -0.333
   8   3p1/2 -1/2   1   5      -2.46763033        -7566.982     0.333
   8   3p3/2  1/2  -2   3      -2.39086685         1429.371     0.333
   8   3p1/2  1/2   1   3      -2.46762195         7566.190    -0.333
   8   3p3/2  3/2  -2   3      -2.39087519         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          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       -0.0317757869
                  INT       -0.0317757869     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000658
                  INT       -0.0000000658     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000084
                  INT        0.0000000084     RAT   0.9999999951
 IT   2  charge   DNS       -0.0358683892
                  INT       -0.0358683892     RAT   1.0000000000
 IT   2  spin     DNS        0.0000025372
                  INT        0.0000025372     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001779
                  INT       -0.0000001779     RAT   0.9999999999
 IT   3  charge   DNS       -0.0139137073
                  INT       -0.0139137073     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000082912
                  INT       -0.0000082912     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003991
                  INT        0.0000003991     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049919
                  INT        0.0064049919     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000161659
                  INT       -0.0000161659     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001142
                  INT        0.0000001142     RAT   1.0000000002
 IT   5  charge   DNS       -0.0322304772
                  INT       -0.0322304772     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000269
                  INT        0.0000000269     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000017
                  INT       -0.0000000017     RAT   0.9999999997
 IT   6  charge   DNS       -0.0443876151
                  INT       -0.0443876151     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008536
                  INT       -0.0000008536     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002293
                  INT        0.0000002293     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583557
                  INT       -0.0304583557     RAT   1.0000000000
 IT   7  spin     DNS        0.0000083290
                  INT        0.0000083290     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003199
                  INT       -0.0000003199     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206457
                  INT       -0.0100206457     RAT   1.0000000000
 IT   8  spin     DNS        0.0000158746
                  INT        0.0000158746     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003762
                  INT       -0.0000003762     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994667
 <SCF>:     TOTDOSEF    33.2293537138  TOTDOSEFX   33.2293537138

 <CHRDNS>:  TOTNOS       8.9999994667  DQ          -0.0000005333
 <CHRDNS>:  TOTDOS      33.2293537138  TOTDOSX     33.2293537138


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000053 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69801057


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.00 v+c   -0.01
 E_band         1.28434365 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0013   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887234 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0002  -0.00001  0.00000     0.00 cor    0.03
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0002  -0.00001  0.00000    -0.02 v+c    0.01
 E_band         2.84807189 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.07
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0006  -0.00025  0.00001     0.00 cor    0.07
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0013  -0.0006  -0.00025  0.00001    -0.04 v+c    0.03
 E_band         3.49027923 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501897 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0012   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0014   0.0000  -0.00005  0.00000     0.01 v+c    0.00
 E_band         2.17647028 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0017   0.0003  -0.00003 -0.00000    -0.00 cor   -0.03
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0018   0.0003  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226702 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0006   0.0004   0.00011 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0007   0.0004   0.00011 -0.00000     0.02 v+c   -0.01
 E_band         3.47091114 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000            -0.0000            0.00000
 E_band         4.89049966 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992337494329     
 <SCF>:   QEL    21.905342329389885     
 <SCF>:   QEL    22.998846261652549     
 <SCF>:   QEL    24.079077776398062     
 <SCF>:   QEL    13.000618936805811     
 <SCF>:   QEL    21.923123315395035     
 <SCF>:   QEL    23.015333586118746     
 <SCF>:   QEL    24.095973421766477     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  1.6312D-06     B =  1.5574D-06
     rms-error for type  2:  V =  2.8407D-06     B =  7.0294D-06
     rms-error for type  3:  V =  6.2165D-06     B =  1.2030D-05
     rms-error for type  4:  V =  3.3348D-06     B =  9.0387D-06
     rms-error for type  5:  V =  3.1307D-06     B =  7.4488D-07
     rms-error for type  6:  V =  5.2395D-06     B =  4.2579D-06
     rms-error for type  7:  V =  7.8937D-07     B =  1.2159D-05
     rms-error for type  8:  V =  8.4626D-06     B =  6.2761D-06
     iter.  86     average:  V =  8.4626D-06     B =  1.2159D-05

     execution time for last iteration        11.086 sec


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


 *******************************************************************************
  86 ERR 0.846E-05 0.122E-04 EF  0.69801  0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693760
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118782
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302117      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302116       345272.575     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482993       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482993        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563646        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563646        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796805        -6006.774     0.333
   1   2p3/2  1/2  -2   6      -3.96563647         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796805         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563647         3544.822     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    -355.63128930     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128933      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244877      -154129.520    -0.999
   2   2s1/2  1/2  -1   2     -38.14244950       154129.516     0.999
                                                     -0.004     0.000

   2   2p3/2 -3/2  -2  10     -31.27523988       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524008        -8615.422    -0.333
   2   2p1/2 -1/2   1   5     -31.69823767       -45067.807     0.332
   2   2p3/2  1/2  -2   2     -31.27524027         8615.442     0.333
   2   2p1/2  1/2   1   2     -31.69823748        45067.787    -0.332
   2   2p3/2  3/2  -2   1     -31.27524047        25846.296     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812828       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813054        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561104        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561180         -989.571    -0.333
   2   3p1/2 -1/2   1   5      -1.69375989        -5191.359     0.333
   2   3p3/2  1/2  -2   2      -1.64561256          989.651     0.333
   2   3p1/2  1/2   1   2      -1.69375912         5191.280    -0.333
   2   3p3/2  3/2  -2   2      -1.64561333         2968.833     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: -0.00000003

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894713     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894717      2023733.408     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444839      -180157.945    -0.998
   3   2s1/2  1/2  -1   2     -42.99444120       180157.985     0.998
                                                      0.040    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849280       -30276.065    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849092       -10092.114    -0.333
   3   2p1/2 -1/2   1   5     -36.11878063       -53013.336     0.332
   3   2p3/2  1/2  -2   2     -35.59848904        10091.931     0.333
   3   2p1/2  1/2   1   2     -36.11878247        53013.512    -0.332
   3   2p3/2  3/2  -2   2     -35.59848717        30276.072     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021256       -25395.427    -1.000
   3   3s1/2  1/2  -1   3      -3.94019395        25395.413     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.02226184        -3601.040    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225579        -1200.645    -0.333
   3   3p1/2 -1/2   1   5      -2.08371691        -6324.894     0.333
   3   3p3/2  1/2  -2   3      -2.02224974         1200.047     0.333
   3   3p1/2  1/2   1   3      -2.08372298         6325.495    -0.333
   3   3p3/2  3/2  -2   3      -2.02224369         3601.036     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    -430.20889153     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889145      2312160.333     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394173      -209109.442    -0.998
   4   2s1/2  1/2  -1   2     -48.05392094       209109.558     0.998
                                                      0.116    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859152       -35186.618    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858610       -11729.128    -0.333
   4   2p1/2 -1/2   1   5     -40.74217545       -61883.022     0.332
   4   2p3/2  1/2  -2   2     -40.10858067        11728.623     0.333
   4   2p1/2  1/2   1   2     -40.74218076        61883.507    -0.332
   4   2p3/2  3/2  -2   2     -40.10857525        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310968       -29943.416    -1.000
   4   3s1/2  1/2  -1   3      -4.49306089        29943.366     1.000
                                                     -0.051     0.000

   4   3p3/2 -3/2  -2  14      -2.38591974        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590393        -1429.198    -0.333
   4   3p1/2 -1/2   1   5      -2.46261735        -7563.172     0.332
   4   3p3/2  1/2  -2   3      -2.38588813         1427.708     0.334
   4   3p1/2  1/2   1   3      -2.46263323         7564.673    -0.334
   4   3p3/2  3/2  -2   3      -2.38587234         4285.352     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.069
  *********************************************************


          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    -109.40277763      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277774       345274.061     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206167       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206178        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293995        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293999        -1182.029    -0.333
   5   2p1/2 -1/2   1   6      -4.00528414        -6008.918     0.333
   5   2p3/2  1/2  -2   6      -3.97294004         1182.037     0.333
   5   2p1/2  1/2   1   2      -4.00528410         6008.910    -0.333
   5   2p3/2  3/2  -2   2      -3.97294008         3546.099     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    -355.64118896     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118892      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322449      -154129.082    -0.999
   6   2s1/2  1/2  -1   2     -38.15322536       154129.077     0.999
                                                     -0.005     0.000

   6   2p3/2 -3/2  -2  10     -31.28592411       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592433        -8615.344    -0.333
   6   2p1/2 -1/2   1   5     -31.70891736       -45067.398     0.332
   6   2p3/2  1/2  -2   2     -31.28592455         8615.367     0.333
   6   2p1/2  1/2   1   2     -31.70891714        45067.376    -0.332
   6   2p3/2  3/2  -2   1     -31.28592478        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626695       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626948        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299961        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300043         -990.680    -0.333
   6   3p1/2 -1/2   1   5      -1.70121656        -5197.052     0.333
   6   3p3/2  1/2  -2   2      -1.65300126          990.766     0.333
   6   3p1/2  1/2   1   2      -1.70121573         5196.966    -0.333
   6   3p3/2  3/2  -2   2      -1.65300208         2972.170     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    -392.04853862     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853861      2023733.506     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429784      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00430594       180157.994     0.998
                                                     -0.045     0.000

   7   2p3/2 -3/2  -2   9     -35.60831092       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831304       -10091.901    -0.333
   7   2p1/2 -1/2   1   5     -36.12860542       -53013.417     0.332
   7   2p3/2  1/2  -2   3     -35.60831516        10092.107     0.333
   7   2p1/2  1/2   1   2     -36.12860335        53013.219    -0.332
   7   2p3/2  3/2  -2   2     -35.60831728        30276.008     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829138       -25406.492    -1.000
   7   3s1/2  1/2  -1   3      -3.94831234        25406.506     1.000
                                                      0.015    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981532        -3603.726    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982214        -1200.906    -0.334
   7   3p1/2 -1/2   1   5      -2.09135125        -6330.109     0.333
   7   3p3/2  1/2  -2   3      -2.02982897         1201.580     0.333
   7   3p1/2  1/2   1   3      -2.09134440         6329.431    -0.333
   7   3p3/2  3/2  -2   3      -2.02983579         3603.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          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    -430.21523482     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523490      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991492      -209110.043    -0.998
   8   2s1/2  1/2  -1   2     -48.05992584       209109.982     0.998
                                                     -0.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11459245       -35186.757    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459531       -11728.784    -0.333
   8   2p1/2 -1/2   1   5     -40.74819546       -61883.612     0.332
   8   2p3/2  1/2  -2   3     -40.11459817        11729.050     0.333
   8   2p1/2  1/2   1   2     -40.74819267        61883.356    -0.332
   8   2p3/2  3/2  -2   2     -40.11460102        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833715       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836278        29949.352     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085018        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085848        -1428.586    -0.333
   8   3p1/2 -1/2   1   5      -2.46763027        -7566.980     0.333
   8   3p3/2  1/2  -2   3      -2.39086679         1429.369     0.333
   8   3p1/2  1/2   1   3      -2.46762193         7566.191    -0.333
   8   3p3/2  3/2  -2   3      -2.39087510         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.036
  *********************************************************


          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       -0.0317757874
                  INT       -0.0317757874     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000651
                  INT       -0.0000000651     RAT   1.0000000003
 IT   1  orbital  DNS        0.0000000084
                  INT        0.0000000084     RAT   1.0000000004
 IT   2  charge   DNS       -0.0358683896
                  INT       -0.0358683896     RAT   1.0000000000
 IT   2  spin     DNS        0.0000025655
                  INT        0.0000025655     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001783
                  INT       -0.0000001783     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137032
                  INT       -0.0139137032     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000083274
                  INT       -0.0000083274     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004021
                  INT        0.0000004021     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049817
                  INT        0.0064049817     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000161905
                  INT       -0.0000161905     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001150
                  INT        0.0000001150     RAT   0.9999999997
 IT   5  charge   DNS       -0.0322304777
                  INT       -0.0322304777     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000283
                  INT        0.0000000283     RAT   1.0000000005
 IT   5  orbital  DNS       -0.0000000018
                  INT       -0.0000000018     RAT   1.0000000014
 IT   6  charge   DNS       -0.0443876151
                  INT       -0.0443876151     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008489
                  INT       -0.0000008489     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002303
                  INT        0.0000002303     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583500
                  INT       -0.0304583500     RAT   1.0000000000
 IT   7  spin     DNS        0.0000083700
                  INT        0.0000083700     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003208
                  INT       -0.0000003208     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206406
                  INT       -0.0100206406     RAT   1.0000000000
 IT   8  spin     DNS        0.0000158777
                  INT        0.0000158777     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003757
                  INT       -0.0000003757     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995050
 <SCF>:     TOTDOSEF    33.2293518282  TOTDOSEFX   33.2293518282

 <CHRDNS>:  TOTNOS       8.9999995050  DQ          -0.0000004950
 <CHRDNS>:  TOTDOS      33.2293518282  TOTDOSX     33.2293518282


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000050 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69801059


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.00 v+c   -0.01
 E_band         1.28434369 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0013   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887239 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0002  -0.00001  0.00000     0.00 cor    0.03
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0002  -0.00001  0.00000    -0.02 v+c    0.01
 E_band         2.84807207 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.07
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0006  -0.00025  0.00001     0.00 cor    0.07
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0013  -0.0006  -0.00025  0.00001    -0.04 v+c    0.03
 E_band         3.49027902 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501901 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0012   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0014   0.0000  -0.00005  0.00000     0.01 v+c    0.00
 E_band         2.17647030 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0017   0.0003  -0.00003 -0.00000    -0.00 cor   -0.03
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0018   0.0003  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226715 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0006   0.0004   0.00011 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0007   0.0004   0.00011 -0.00000     0.02 v+c   -0.01
 E_band         3.47091128 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000            -0.0000            0.00000
 E_band         4.89049975 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992365408976     
 <SCF>:   QEL    21.905342323460665     
 <SCF>:   QEL    22.998846530254543     
 <SCF>:   QEL    24.079077273301881     
 <SCF>:   QEL    13.000618966069361     
 <SCF>:   QEL    21.923123248183110     
 <SCF>:   QEL    23.015333724527572     
 <SCF>:   QEL    24.095973579878198     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.4364D-06     B =  1.5750D-06
     rms-error for type  2:  V =  3.0778D-06     B =  7.1749D-06
     rms-error for type  3:  V =  2.0544D-06     B =  1.2192D-05
     rms-error for type  4:  V =  2.5909D-06     B =  9.1236D-06
     rms-error for type  5:  V =  2.7528D-06     B =  7.4946D-07
     rms-error for type  6:  V =  3.5435D-06     B =  4.4403D-06
     rms-error for type  7:  V =  1.2913D-06     B =  1.2274D-05
     rms-error for type  8:  V =  7.0415D-06     B =  6.4271D-06
     iter.  87     average:  V =  7.0415D-06     B =  1.2274D-05

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  87 ERR 0.704E-05 0.123E-04 EF  0.69801  0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118782
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029826     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059921     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302120      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302119       345272.575     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482990       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482990        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563644        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563644        -1181.607    -0.333
   1   2p1/2 -1/2   1   6      -3.99796803        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563644         1181.608     0.333
   1   2p1/2  1/2   1   2      -3.99796803         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563644         3544.822     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    -355.63128946     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128948      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244883      -154129.520    -0.999
   2   2s1/2  1/2  -1   2     -38.14244952       154129.516     0.999
                                                     -0.004     0.000

   2   2p3/2 -3/2  -2  10     -31.27523995       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524013        -8615.423    -0.333
   2   2p1/2 -1/2   1   5     -31.69823772       -45067.806     0.332
   2   2p3/2  1/2  -2   2     -31.27524032         8615.442     0.333
   2   2p1/2  1/2   1   2     -31.69823754        45067.788    -0.332
   2   2p3/2  3/2  -2   1     -31.27524051        25846.296     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812831       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813046        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561107        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561179         -989.573    -0.333
   2   3p1/2 -1/2   1   5      -1.69375984        -5191.357     0.333
   2   3p3/2  1/2  -2   2      -1.64561252          989.649     0.333
   2   3p1/2  1/2   1   2      -1.69375911         5191.282    -0.333
   2   3p3/2  3/2  -2   2      -1.64561324         2968.833     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03894734     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894737      2023733.408     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444836      -180157.946    -0.998
   3   2s1/2  1/2  -1   2     -42.99444138       180157.984     0.998
                                                      0.039    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849281       -30276.065    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849099       -10092.112    -0.333
   3   2p1/2 -1/2   1   5     -36.11878075       -53013.338     0.332
   3   2p3/2  1/2  -2   2     -35.59848916        10091.934     0.333
   3   2p1/2  1/2   1   2     -36.11878254        53013.509    -0.332
   3   2p3/2  3/2  -2   2     -35.59848734        30276.072     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021227       -25395.427    -1.000
   3   3s1/2  1/2  -1   3      -3.94019419        25395.414     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.02226155        -3601.040    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225568        -1200.637    -0.333
   3   3p1/2 -1/2   1   5      -2.08371697        -6324.902     0.333
   3   3p3/2  1/2  -2   3      -2.02224980         1200.056     0.333
   3   3p1/2  1/2   1   3      -2.08372287         6325.486    -0.333
   3   3p3/2  3/2  -2   3      -2.02224392         3601.036     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (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    -430.20889197     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889189      2312160.333     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394181      -209109.443    -0.998
   4   2s1/2  1/2  -1   2     -48.05392123       209109.558     0.998
                                                      0.115    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859165       -35186.618    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858628       -11729.126    -0.333
   4   2p1/2 -1/2   1   5     -40.74217570       -61883.025     0.332
   4   2p3/2  1/2  -2   2     -40.10858091        11728.626     0.333
   4   2p1/2  1/2   1   2     -40.74218095        61883.505    -0.332
   4   2p3/2  3/2  -2   2     -40.10857554        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310941       -29943.416    -1.000
   4   3s1/2  1/2  -1   3      -4.49306112        29943.366     1.000
                                                     -0.050     0.000

   4   3p3/2 -3/2  -2  14      -2.38591948        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590384        -1429.190    -0.333
   4   3p1/2 -1/2   1   5      -2.46261742        -7563.179     0.332
   4   3p3/2  1/2  -2   3      -2.38588820         1427.716     0.334
   4   3p1/2  1/2   1   3      -2.46263313         7564.665    -0.334
   4   3p3/2  3/2  -2   3      -2.38587257         4285.352     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.068
  *********************************************************


          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    -109.40277768      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277778       345274.061     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206166       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206177        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293994        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293998        -1182.029    -0.333
   5   2p1/2 -1/2   1   6      -4.00528413        -6008.918     0.333
   5   2p3/2  1/2  -2   6      -3.97294003         1182.037     0.333
   5   2p1/2  1/2   1   2      -4.00528409         6008.910    -0.333
   5   2p3/2  3/2  -2   2      -3.97294007         3546.099     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    -355.64118914     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118911      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322455      -154129.082    -0.999
   6   2s1/2  1/2  -1   2     -38.15322538       154129.077     0.999
                                                     -0.005     0.000

   6   2p3/2 -3/2  -2  10     -31.28592418       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592439        -8615.345    -0.333
   6   2p1/2 -1/2   1   5     -31.70891741       -45067.397     0.332
   6   2p3/2  1/2  -2   2     -31.28592461         8615.366     0.333
   6   2p1/2  1/2   1   2     -31.70891720        45067.376    -0.332
   6   2p3/2  3/2  -2   1     -31.28592482        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626698       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626938        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299964        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300042         -990.683    -0.333
   6   3p1/2 -1/2   1   5      -1.70121651        -5197.050     0.333
   6   3p3/2  1/2  -2   2      -1.65300121          990.764     0.333
   6   3p1/2  1/2   1   2      -1.70121572         5196.968    -0.333
   6   3p3/2  3/2  -2   2      -1.65300199         2972.170     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    -392.04853883     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853882      2023733.506     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429800      -180158.039    -0.998
   7   2s1/2  1/2  -1   2     -43.00430592       180157.995     0.998
                                                     -0.044     0.000

   7   2p3/2 -3/2  -2   9     -35.60831108       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831315       -10091.903    -0.333
   7   2p1/2 -1/2   1   5     -36.12860549       -53013.415     0.332
   7   2p3/2  1/2  -2   3     -35.60831523        10092.105     0.333
   7   2p1/2  1/2   1   2     -36.12860346        53013.221    -0.332
   7   2p3/2  3/2  -2   2     -35.60831730        30276.008     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829158       -25406.492    -1.000
   7   3s1/2  1/2  -1   3      -3.94831209        25406.506     1.000
                                                      0.014    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981551        -3603.726    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982219        -1200.913    -0.334
   7   3p1/2 -1/2   1   5      -2.09135115        -6330.101     0.333
   7   3p3/2  1/2  -2   3      -2.02982887         1201.573     0.333
   7   3p1/2  1/2   1   3      -2.09134445         6329.438    -0.333
   7   3p3/2  3/2  -2   3      -2.02983555         3603.730     1.000
                                                      0.000    -0.000

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


          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    -430.21523528     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523537      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991503      -209110.044    -0.998
   8   2s1/2  1/2  -1   2     -48.05992609       209109.982     0.998
                                                     -0.061     0.000

   8   2p3/2 -3/2  -2   9     -40.11459262       -35186.757    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459551       -11728.783    -0.333
   8   2p1/2 -1/2   1   5     -40.74819570       -61883.613     0.332
   8   2p3/2  1/2  -2   3     -40.11459840        11729.052     0.333
   8   2p1/2  1/2   1   2     -40.74819287        61883.355    -0.332
   8   2p3/2  3/2  -2   2     -40.11460129        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833697       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836291        29949.353     1.000
                                                      0.026    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085001        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085842        -1428.582    -0.333
   8   3p1/2 -1/2   1   5      -2.46763030        -7566.985     0.333
   8   3p3/2  1/2  -2   3      -2.39086682         1429.374     0.333
   8   3p1/2  1/2   1   3      -2.46762186         7566.187    -0.333
   8   3p3/2  3/2  -2   3      -2.39087523         4286.936     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000003


 *******************************************************************************
                                <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       -0.0317757878
                  INT       -0.0317757878     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000678
                  INT       -0.0000000678     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000083
                  INT        0.0000000083     RAT   0.9999999954
 IT   2  charge   DNS       -0.0358683927
                  INT       -0.0358683927     RAT   1.0000000000
 IT   2  spin     DNS        0.0000024829
                  INT        0.0000024829     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001773
                  INT       -0.0000001773     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137067
                  INT       -0.0139137067     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000082199
                  INT       -0.0000082199     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003932
                  INT        0.0000003932     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049831
                  INT        0.0064049831     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000160806
                  INT       -0.0000160806     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001128
                  INT        0.0000001128     RAT   1.0000000001
 IT   5  charge   DNS       -0.0322304782
                  INT       -0.0322304782     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000238
                  INT        0.0000000238     RAT   1.0000000004
 IT   5  orbital  DNS       -0.0000000017
                  INT       -0.0000000017     RAT   0.9999999885
 IT   6  charge   DNS       -0.0443876164
                  INT       -0.0443876164     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008585
                  INT       -0.0000008585     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002265
                  INT        0.0000002265     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583527
                  INT       -0.0304583527     RAT   1.0000000000
 IT   7  spin     DNS        0.0000082173
                  INT        0.0000082173     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003170
                  INT       -0.0000003170     RAT   0.9999999999
 IT   8  charge   DNS       -0.0100206407
                  INT       -0.0100206407     RAT   1.0000000000
 IT   8  spin     DNS        0.0000158472
                  INT        0.0000158472     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003769
                  INT       -0.0000003769     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994062
 <SCF>:     TOTDOSEF    33.2293514603  TOTDOSEFX   33.2293514603

 <CHRDNS>:  TOTNOS       8.9999994062  DQ          -0.0000005938
 <CHRDNS>:  TOTDOS      33.2293514603  TOTDOSX     33.2293514603


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000059 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69801060


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000  0.00000    -0.00 v+c   -0.01
 E_band         1.28434375 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.7861   0.6779    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0014   0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0013   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887242 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0002  -0.00001  0.00000     0.00 cor    0.03
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0002  -0.00001  0.00000    -0.02 v+c    0.01
 E_band         2.84807209 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.07
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0013  -0.0006  -0.00025  0.00001     0.00 cor    0.07
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0013  -0.0006  -0.00025  0.00001    -0.04 v+c    0.03
 E_band         3.49027916 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501907 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0012   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0013   0.0000  -0.00005  0.00000     0.01 v+c    0.00
 E_band         2.17647033 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0017   0.0003  -0.00003 -0.00000    -0.00 cor   -0.03
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0017   0.0003  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226717 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0006   0.0004   0.00011 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0007   0.0004   0.00011 -0.00000     0.02 v+c   -0.01
 E_band         3.47091139 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000            -0.0000            0.00000
 E_band         4.89049987 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992403824606     
 <SCF>:   QEL    21.905342287667370     
 <SCF>:   QEL    22.998846436535114     
 <SCF>:   QEL    24.079077392284091     
 <SCF>:   QEL    13.000619017267866     
 <SCF>:   QEL    21.923123207782350     
 <SCF>:   QEL    23.015333637120847     
 <SCF>:   QEL    24.095973631124316     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750676
 *******************************************************************************

     rms-error for type  1:  V =  2.6204D-06     B =  1.5218D-06
     rms-error for type  2:  V =  2.3919D-06     B =  6.8384D-06
     rms-error for type  3:  V =  3.3043D-06     B =  1.1688D-05
     rms-error for type  4:  V =  1.2816D-06     B =  8.9233D-06
     rms-error for type  5:  V =  3.4103D-06     B =  7.2931D-07
     rms-error for type  6:  V =  3.0893D-06     B =  4.1052D-06
     rms-error for type  7:  V =  5.7607D-07     B =  1.1919D-05
     rms-error for type  8:  V =  6.1411D-06     B =  6.0946D-06
     iter.  88     average:  V =  6.1411D-06     B =  1.1919D-05

     execution time for last iteration        11.078 sec


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


 *******************************************************************************
  88 ERR 0.614E-05 0.119E-04 EF  0.69801  0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038949     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118782
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208894     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053933     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742180
          Cr     4  24   2  p  3/2     -40.108585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048540     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128605
          V      7  23   2  p  3/2     -35.608315     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215238     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059922     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748196
          Cr     8  24   2  p  3/2     -40.114598     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302138      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302137       345272.576     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482978       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482977        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563632        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563632        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796790        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563632         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796790         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563631         3544.823     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    -355.63129037     -1761355.009    -0.992
   2   1s1/2  1/2  -1   1    -355.63129039      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244919      -154129.520    -0.999
   2   2s1/2  1/2  -1   2     -38.14244967       154129.518     0.999
                                                     -0.003     0.000

   2   2p3/2 -3/2  -2  10     -31.27524036       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524050        -8615.425    -0.333
   2   2p1/2 -1/2   1   5     -31.69823803       -45067.804     0.332
   2   2p3/2  1/2  -2   2     -31.27524063         8615.439     0.333
   2   2p1/2  1/2   1   2     -31.69823791        45067.791    -0.332
   2   2p3/2  3/2  -2   1     -31.27524076        25846.296     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812848       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37813001        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561125        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561177         -989.584    -0.333
   2   3p1/2 -1/2   1   5      -1.69375961        -5191.346     0.333
   2   3p3/2  1/2  -2   2      -1.64561229          989.638     0.333
   2   3p1/2  1/2   1   2      -1.69375909         5191.292    -0.333
   2   3p3/2  3/2  -2   2      -1.64561280         2968.833     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    -392.03894859     -2023733.409    -0.991
   3   1s1/2  1/2  -1   1    -392.03894861      2023733.409     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444835      -180157.950    -0.998
   3   2s1/2  1/2  -1   2     -42.99444248       180157.983     0.998
                                                      0.033    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849300       -30276.066    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849147       -10092.098    -0.333
   3   2p1/2 -1/2   1   5     -36.11878153       -53013.352     0.332
   3   2p3/2  1/2  -2   2     -35.59848994        10091.948     0.333
   3   2p1/2  1/2   1   2     -36.11878303        53013.496    -0.332
   3   2p3/2  3/2  -2   2     -35.59848840        30276.072     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94021075       -25395.426    -1.000
   3   3s1/2  1/2  -1   3      -3.94019555        25395.415     1.000
                                                     -0.011     0.000

   3   3p3/2 -3/2  -2  14      -2.02226007        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225513        -1200.590    -0.333
   3   3p1/2 -1/2   1   5      -2.08371735        -6324.949     0.333
   3   3p3/2  1/2  -2   3      -2.02225018         1200.102     0.333
   3   3p1/2  1/2   1   3      -2.08372232         6325.440    -0.333
   3   3p3/2  3/2  -2   3      -2.02224523         3601.037     1.000
                                                     -0.000     0.000

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


          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    -430.20889444     -2312160.332    -0.990
   4   1s1/2  1/2  -1   1    -430.20889436      2312160.335     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394225      -209109.450    -0.998
   4   2s1/2  1/2  -1   2     -48.05392283       209109.558     0.998
                                                      0.108    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859241       -35186.619    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858734       -11729.112    -0.333
   4   2p1/2 -1/2   1   5     -40.74217706       -61883.039     0.332
   4   2p3/2  1/2  -2   2     -40.10858227        11728.640     0.333
   4   2p1/2  1/2   1   2     -40.74218202        61883.493    -0.332
   4   2p3/2  3/2  -2   2     -40.10857720        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310795       -29943.416    -1.000
   4   3s1/2  1/2  -1   3      -4.49306239        29943.368     1.000
                                                     -0.048     0.000

   4   3p3/2 -3/2  -2  14      -2.38591806        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590330        -1429.149    -0.333
   4   3p1/2 -1/2   1   5      -2.46261777        -7563.222     0.332
   4   3p3/2  1/2  -2   3      -2.38588855         1427.758     0.334
   4   3p1/2  1/2   1   3      -2.46263259         7564.623    -0.334
   4   3p3/2  3/2  -2   3      -2.38587381         4285.352     1.000
                                                     -0.000     0.000

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


          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    -109.40277792      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277802       345274.061     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206160       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206171        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293989        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293993        -1182.029    -0.333
   5   2p1/2 -1/2   1   6      -4.00528407        -6008.918     0.333
   5   2p3/2  1/2  -2   6      -3.97293997         1182.037     0.333
   5   2p1/2  1/2   1   2      -4.00528403         6008.910    -0.333
   5   2p3/2  3/2  -2   2      -3.97294001         3546.099     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    -355.64119022     -1761354.299    -0.992
   6   1s1/2  1/2  -1   1    -355.64119019      1761354.299     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322495      -154129.083    -0.999
   6   2s1/2  1/2  -1   2     -38.15322555       154129.080     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.28592464       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592479        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.70891776       -45067.395     0.332
   6   2p3/2  1/2  -2   2     -31.28592494         8615.363     0.333
   6   2p1/2  1/2   1   2     -31.70891761        45067.380    -0.332
   6   2p3/2  3/2  -2   1     -31.28592510        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626719       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626891        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65299986        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300041         -990.694    -0.333
   6   3p1/2 -1/2   1   5      -1.70121627        -5197.038     0.333
   6   3p3/2  1/2  -2   2      -1.65300097          990.752     0.333
   6   3p1/2  1/2   1   2      -1.70121571         5196.980    -0.333
   6   3p3/2  3/2  -2   2      -1.65300153         2972.170     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (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    -392.04854014     -2023733.508    -0.991
   7   1s1/2  1/2  -1   1    -392.04854013      2023733.508     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00429895      -180158.038    -0.998
   7   2s1/2  1/2  -1   2     -43.00430593       180158.000     0.998
                                                     -0.039     0.000

   7   2p3/2 -3/2  -2   9     -35.60831203       -30276.016    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831386       -10091.915    -0.333
   7   2p1/2 -1/2   1   5     -36.12860596       -53013.404     0.332
   7   2p3/2  1/2  -2   2     -35.60831568        10092.093     0.333
   7   2p1/2  1/2   1   2     -36.12860417        53013.233    -0.332
   7   2p3/2  3/2  -2   2     -35.60831751        30276.009     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829271       -25406.493    -1.000
   7   3s1/2  1/2  -1   3      -3.94831077        25406.506     1.000
                                                      0.013    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981662        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982250        -1200.952    -0.333
   7   3p1/2 -1/2   1   5      -2.09135066        -6330.062     0.333
   7   3p3/2  1/2  -2   3      -2.02982838         1201.533     0.333
   7   3p1/2  1/2   1   3      -2.09134476         6329.478    -0.333
   7   3p3/2  3/2  -2   3      -2.02983426         3603.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          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    -430.21523794     -2312161.436    -0.990
   8   1s1/2  1/2  -1   1    -430.21523802      2312161.434     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991575      -209110.049    -0.998
   8   2s1/2  1/2  -1   2     -48.05992750       209109.984     0.998
                                                     -0.065     0.000

   8   2p3/2 -3/2  -2   9     -40.11459361       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459668       -11728.775    -0.333
   8   2p1/2 -1/2   1   5     -40.74819706       -61883.623     0.332
   8   2p3/2  1/2  -2   3     -40.11459975        11729.061     0.333
   8   2p1/2  1/2   1   2     -40.74819406        61883.348    -0.332
   8   2p3/2  3/2  -2   2     -40.11460282        35186.748     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833605       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836365        29949.354     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084912        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085806        -1428.556    -0.334
   8   3p1/2 -1/2   1   5      -2.46763049        -7567.011     0.333
   8   3p3/2  1/2  -2   3      -2.39086701         1429.400     0.333
   8   3p1/2  1/2   1   3      -2.46762150         7566.161    -0.333
   8   3p3/2  3/2  -2   3      -2.39087595         4286.936     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       -0.0317757834
                  INT       -0.0317757834     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000820
                  INT       -0.0000000820     RAT   0.9999999994
 IT   1  orbital  DNS        0.0000000078
                  INT        0.0000000078     RAT   1.0000000074
 IT   2  charge   DNS       -0.0358684405
                  INT       -0.0358684405     RAT   1.0000000000
 IT   2  spin     DNS        0.0000020331
                  INT        0.0000020331     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001723
                  INT       -0.0000001723     RAT   0.9999999998
 IT   3  charge   DNS       -0.0139137347
                  INT       -0.0139137347     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000076348
                  INT       -0.0000076348     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003452
                  INT        0.0000003452     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049899
                  INT        0.0064049899     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000154807
                  INT       -0.0000154807     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001007
                  INT        0.0000001007     RAT   1.0000000003
 IT   5  charge   DNS       -0.0322304765
                  INT       -0.0322304765     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000008
                  INT       -0.0000000008     RAT   0.9999999723
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   0.9999999791
 IT   6  charge   DNS       -0.0443876317
                  INT       -0.0443876317     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009104
                  INT       -0.0000009104     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002058
                  INT        0.0000002058     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583575
                  INT       -0.0304583575     RAT   1.0000000000
 IT   7  spin     DNS        0.0000073845
                  INT        0.0000073845     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002962
                  INT       -0.0000002962     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206285
                  INT       -0.0100206285     RAT   1.0000000000
 IT   8  spin     DNS        0.0000156801
                  INT        0.0000156801     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003831
                  INT       -0.0000003831     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999972946
 <SCF>:     TOTDOSEF    33.2293661289  TOTDOSEFX   33.2293661289

 <CHRDNS>:  TOTNOS       8.9999972946  DQ          -0.0000027054
 <CHRDNS>:  TOTDOS      33.2293661289  TOTDOSX     33.2293661289


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000271 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69801069


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434400 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.7861   0.6779   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0013   0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0013   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887261 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.6327   0.7423    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0002  -0.00000  0.00000     0.00 cor    0.02
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0012  -0.0002  -0.00000  0.00000    -0.01 v+c    0.01
 E_band         2.84807238 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.06
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0012  -0.0006  -0.00023  0.00001     0.00 cor    0.06
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3171   6.0791    0.0013  -0.0006  -0.00023  0.00001    -0.03 v+c    0.03
 E_band         3.49027950 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501934 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0011   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0012   0.0000  -0.00005  0.00000     0.01 v+c    0.00
 E_band         2.17647050 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0015   0.0002  -0.00003 -0.00000    -0.00 cor   -0.03
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0016   0.0002  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226746 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0005   0.0004   0.00013 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0005   0.0004   0.00013 -0.00000     0.02 v+c   -0.01
 E_band         3.47091179 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000            -0.0000            0.00000
 E_band         4.89050042 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992547542161     
 <SCF>:   QEL    21.905342197695155     
 <SCF>:   QEL    22.998846349363550     
 <SCF>:   QEL    24.079077364276941     
 <SCF>:   QEL    13.000619193871685     
 <SCF>:   QEL    21.923123075045922     
 <SCF>:   QEL    23.015333575231530     
 <SCF>:   QEL    24.095973734459985     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  3.6730D-06     B =  1.2346D-06
     rms-error for type  2:  V =  1.0223D-06     B =  5.0088D-06
     rms-error for type  3:  V =  4.9698D-06     B =  8.9475D-06
     rms-error for type  4:  V =  1.1097D-06     B =  7.8318D-06
     rms-error for type  5:  V =  4.8900D-06     B =  6.2565D-07
     rms-error for type  6:  V =  1.1093D-06     B =  2.2994D-06
     rms-error for type  7:  V =  1.1389D-06     B =  9.9859D-06
     rms-error for type  8:  V =  4.3688D-06     B =  4.2908D-06
     iter.  89     average:  V =  4.9698D-06     B =  9.9859D-06

     execution time for last iteration        11.085 sec


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


 *******************************************************************************
  89 ERR 0.497E-05 0.999E-05 EF  0.69801  0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393022     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631291     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142450     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038950     2     2    core     -
          V      3  23   2  s  1/2     -42.994446     2     4    core     -
          V      3  23   2  p  1/2     -36.118783
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208897     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053934     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742181
          Cr     4  24   2  p  3/2     -40.108586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641191     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048542     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608315     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215241     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059923     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748197
          Cr     8  24   2  p  3/2     -40.114600     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302154      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302152       345272.576     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482960       -23341.050    -1.000
   1   2s1/2  1/2  -1   1      -6.75482958        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563614        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563614        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796772        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563614         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796773         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563613         3544.823     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    -355.63129139     -1761355.009    -0.992
   2   1s1/2  1/2  -1   1    -355.63129140      1761355.009     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244963      -154129.521    -0.999
   2   2s1/2  1/2  -1   1     -38.14244986       154129.520     0.999
                                                     -0.001     0.000

   2   2p3/2 -3/2  -2  10     -31.27524086       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524092        -8615.429    -0.333
   2   2p1/2 -1/2   1   5     -31.69823840       -45067.801     0.332
   2   2p3/2  1/2  -2   2     -31.27524098         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.69823834        45067.795    -0.332
   2   2p3/2  3/2  -2   1     -31.27524105        25846.297     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812874       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812948        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561152        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561177         -989.598    -0.333
   2   3p1/2 -1/2   1   5      -1.69375935        -5191.332     0.333
   2   3p3/2  1/2  -2   2      -1.64561203          989.624     0.333
   2   3p1/2  1/2   1   2      -1.69375910         5191.306    -0.333
   2   3p3/2  3/2  -2   2      -1.64561228         2968.833     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    -392.03894988     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.03894989      2023733.410     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444820      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99444373       180157.981     0.998
                                                      0.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849309       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849193       -10092.080    -0.333
   3   2p1/2 -1/2   1   5     -36.11878236       -53013.370     0.332
   3   2p3/2  1/2  -2   6     -35.59849076        10091.966     0.333
   3   2p1/2  1/2   1   2     -36.11878350        53013.480    -0.332
   3   2p3/2  3/2  -2   2     -35.59848959        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020884       -25395.426    -1.000
   3   3s1/2  1/2  -1   3      -3.94019727        25395.417     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.02225820        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225444        -1200.532    -0.333
   3   3p1/2 -1/2   1   5      -2.08371785        -6325.008     0.333
   3   3p3/2  1/2  -2   3      -2.02225067         1200.160     0.333
   3   3p1/2  1/2   1   3      -2.08372163         6325.382    -0.333
   3   3p3/2  3/2  -2   3      -2.02224691         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          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    -430.20889713     -2312160.334    -0.990
   4   1s1/2  1/2  -1   1    -430.20889704      2312160.337     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394263      -209109.458    -0.998
   4   2s1/2  1/2  -1   2     -48.05392472       209109.557     0.998
                                                      0.100    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859315       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858847       -11729.094    -0.333
   4   2p1/2 -1/2   1   5     -40.74217860       -61883.058     0.332
   4   2p3/2  1/2  -2   7     -40.10858379        11728.659     0.333
   4   2p1/2  1/2   1   2     -40.74218317        61883.477    -0.332
   4   2p3/2  3/2  -2   2     -40.10857912        35186.638     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310607       -29943.415    -1.000
   4   3s1/2  1/2  -1   3      -4.49306409        29943.371     1.000
                                                     -0.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38591623        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590264        -1429.094    -0.333
   4   3p1/2 -1/2   1   5      -2.46261827        -7563.277     0.333
   4   3p3/2  1/2  -2   3      -2.38588905         1427.812     0.334
   4   3p1/2  1/2   1   3      -2.46263193         7564.569    -0.333
   4   3p3/2  3/2  -2   3      -2.38587546         4285.353     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.059
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277814      -345274.062    -0.997
   5   1s1/2  1/2  -1   1    -109.40277822       345274.062     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206150       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206158        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293978        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.030    -0.333
   5   2p1/2 -1/2   1   6      -4.00528396        -6008.917     0.333
   5   2p3/2  1/2  -2   6      -3.97293985         1182.036     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.911    -0.333
   5   2p3/2  3/2  -2   1      -3.97293989         3546.099     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    -355.64119143     -1761354.300    -0.992
   6   1s1/2  1/2  -1   1    -355.64119140      1761354.300     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322542      -154129.084    -0.999
   6   2s1/2  1/2  -1   2     -38.15322573       154129.082     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28592518       -25846.068    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592526        -8615.352    -0.333
   6   2p1/2 -1/2   1   6     -31.70891815       -45067.392     0.332
   6   2p3/2  1/2  -2   2     -31.28592533         8615.360     0.333
   6   2p1/2  1/2   1   2     -31.70891808        45067.384    -0.332
   6   2p3/2  3/2  -2   1     -31.28592541        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626749       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626836        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300016        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300043         -990.709    -0.333
   6   3p1/2 -1/2   1   5      -1.70121601        -5197.024     0.333
   6   3p3/2  1/2  -2   2      -1.65300071          990.738     0.333
   6   3p1/2  1/2   1   2      -1.70121573         5196.995    -0.333
   6   3p3/2  3/2  -2   2      -1.65300099         2972.170     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    -392.04854154     -2023733.509    -0.991
   7   1s1/2  1/2  -1   1    -392.04854153      2023733.509     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00430008      -180158.037    -0.998
   7   2s1/2  1/2  -1   2     -43.00430583       180158.005     0.998
                                                     -0.032     0.000

   7   2p3/2 -3/2  -2   9     -35.60831313       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831463       -10091.931    -0.333
   7   2p1/2 -1/2   1   5     -36.12860643       -53013.390     0.332
   7   2p3/2  1/2  -2   6     -35.60831614        10092.078     0.333
   7   2p1/2  1/2   1   2     -36.12860495        53013.249    -0.332
   7   2p3/2  3/2  -2   2     -35.60831765        30276.010     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829418       -25406.495    -1.000
   7   3s1/2  1/2  -1   3      -3.94830908        25406.505     1.000
                                                      0.011    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981806        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982291        -1201.003    -0.333
   7   3p1/2 -1/2   1   5      -2.09135004        -6330.011     0.333
   7   3p3/2  1/2  -2   3      -2.02982776         1201.482     0.333
   7   3p1/2  1/2   1   3      -2.09134517         6329.529    -0.333
   7   3p3/2  3/2  -2   3      -2.02983261         3603.729     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21524081     -2312161.438    -0.990
   8   1s1/2  1/2  -1   1    -430.21524089      2312161.436     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991646      -209110.056    -0.998
   8   2s1/2  1/2  -1   2     -48.05992910       209109.985     0.998
                                                     -0.070     0.000

   8   2p3/2 -3/2  -2   9     -40.11459463       -35186.760    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459793       -11728.764    -0.333
   8   2p1/2 -1/2   1   5     -40.74819856       -61883.635     0.332
   8   2p3/2  1/2  -2   3     -40.11460124        11729.072     0.333
   8   2p1/2  1/2   1   2     -40.74819533        61883.339    -0.332
   8   2p3/2  3/2  -2   2     -40.11460454        35186.748     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833490       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836462        29949.356     1.000
                                                      0.030    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084800        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085763        -1428.524    -0.334
   8   3p1/2 -1/2   1   5      -2.46763076        -7567.044     0.333
   8   3p3/2  1/2  -2   3      -2.39086727         1429.432     0.333
   8   3p1/2  1/2   1   3      -2.46762108         7566.129    -0.333
   8   3p3/2  3/2  -2   3      -2.39087690         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.042
                                      (S)            -0.042
  *********************************************************


          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       -0.0317757853
                  INT       -0.0317757853     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001005
                  INT       -0.0000001005     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000071
                  INT        0.0000000071     RAT   1.0000000092
 IT   2  charge   DNS       -0.0358684410
                  INT       -0.0358684410     RAT   1.0000000000
 IT   2  spin     DNS        0.0000014607
                  INT        0.0000014607     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001659
                  INT       -0.0000001659     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137399
                  INT       -0.0139137399     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000068897
                  INT       -0.0000068897     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002839
                  INT        0.0000002839     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049899
                  INT        0.0064049899     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000146975
                  INT       -0.0000146975     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000854
                  INT        0.0000000854     RAT   1.0000000011
 IT   5  charge   DNS       -0.0322304782
                  INT       -0.0322304782     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000323
                  INT       -0.0000000323     RAT   0.9999999990
 IT   6  charge   DNS       -0.0443876306
                  INT       -0.0443876306     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009749
                  INT       -0.0000009749     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001790
                  INT        0.0000001790     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583629
                  INT       -0.0304583629     RAT   1.0000000000
 IT   7  spin     DNS        0.0000063090
                  INT        0.0000063090     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002692
                  INT       -0.0000002692     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206312
                  INT       -0.0100206312     RAT   1.0000000000
 IT   8  spin     DNS        0.0000154554
                  INT        0.0000154554     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003909
                  INT       -0.0000003909     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999972544
 <SCF>:     TOTDOSEF    33.2293601144  TOTDOSEFX   33.2293601144

 <CHRDNS>:  TOTNOS       8.9999972544  DQ          -0.0000027456
 <CHRDNS>:  TOTDOS      33.2293601144  TOTDOSX     33.2293601144


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000275 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69801077


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434423 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.7861   0.6779   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0013   0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3227   3.9053   -0.0013   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887283 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.6327   0.7423    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0001   0.00001  0.00000     0.00 cor    0.02
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00001  0.00000    -0.01 v+c    0.01
 E_band         2.84807260 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.06
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0011  -0.0005  -0.00021  0.00001     0.00 cor    0.06
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0012  -0.0006  -0.00021  0.00001    -0.03 v+c    0.03
 E_band         3.49028002 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501957 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0010   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0011   0.0000  -0.00005  0.00000     0.00 v+c    0.00
 E_band         2.17647071 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0014   0.0002  -0.00003 -0.00000    -0.00 cor   -0.02
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0015   0.0002  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226766 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0003   0.0004   0.00014 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0004   0.0004   0.00014 -0.00001     0.03 v+c   -0.02
 E_band         3.47091226 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2294   9.0000            -0.0000            0.00000
 E_band         4.89050099 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992570664334     
 <SCF>:   QEL    21.905342149467106     
 <SCF>:   QEL    22.998846135201983     
 <SCF>:   QEL    24.079077664541394     
 <SCF>:   QEL    13.000619229233623     
 <SCF>:   QEL    21.923122998019096     
 <SCF>:   QEL    23.015333353008817     
 <SCF>:   QEL    24.095973946458479     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.7494D-06     B =  8.7665D-07
     rms-error for type  2:  V =  9.9847D-07     B =  2.7199D-06
     rms-error for type  3:  V =  8.3740D-06     B =  5.4595D-06
     rms-error for type  4:  V =  3.3014D-06     B =  6.4561D-06
     rms-error for type  5:  V =  4.5355D-06     B =  5.1020D-07
     rms-error for type  6:  V =  8.6834D-07     B =  5.4761D-07
     rms-error for type  7:  V =  4.0347D-06     B =  7.5140D-06
     rms-error for type  8:  V =  1.7463D-06     B =  2.0763D-06
     iter.  90     average:  V =  8.3740D-06     B =  7.5140D-06

     execution time for last iteration        11.139 sec


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


 *******************************************************************************
  90 ERR 0.837E-05 0.751E-05 EF  0.69801  0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631291     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142450     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038950     2     2    core     -
          V      3  23   2  s  1/2     -42.994446     2     4    core     -
          V      3  23   2  p  1/2     -36.118783
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208897     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053933     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742181
          Cr     4  24   2  p  3/2     -40.108586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641191     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048541     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608315     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215240     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059923     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748197
          Cr     8  24   2  p  3/2     -40.114599     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302148      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302146       345272.576     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482958       -23341.050    -1.000
   1   2s1/2  1/2  -1   1      -6.75482957        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563613        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563613        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796771        -6006.774     0.333
   1   2p3/2  1/2  -2   2      -3.96563612         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796771         6006.774    -0.333
   1   2p3/2  3/2  -2   1      -3.96563612         3544.823     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    -355.63129125     -1761355.009    -0.992
   2   1s1/2  1/2  -1   1    -355.63129126      1761355.009     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244962      -154129.521    -0.999
   2   2s1/2  1/2  -1   1     -38.14244983       154129.520     0.999
                                                     -0.001     0.000

   2   2p3/2 -3/2  -2  10     -31.27524083       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524089        -8615.429    -0.333
   2   2p1/2 -1/2   1   5     -31.69823837       -45067.801     0.332
   2   2p3/2  1/2  -2   2     -31.27524095         8615.435     0.333
   2   2p1/2  1/2   1   2     -31.69823831        45067.795    -0.332
   2   2p3/2  3/2  -2   1     -31.27524101        25846.297     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.37812879       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812950        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561156        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561181         -989.598    -0.333
   2   3p1/2 -1/2   1   5      -1.69375938        -5191.332     0.333
   2   3p3/2  1/2  -2   2      -1.64561205          989.624     0.333
   2   3p1/2  1/2   1   2      -1.69375913         5191.307    -0.333
   2   3p3/2  3/2  -2   2      -1.64561230         2968.833     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    -392.03894959     -2023733.409    -0.991
   3   1s1/2  1/2  -1   1    -392.03894960      2023733.410     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444805      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99444362       180157.980     0.998
                                                      0.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849293       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849177       -10092.079    -0.333
   3   2p1/2 -1/2   1   5     -36.11878221       -53013.371     0.332
   3   2p3/2  1/2  -2   6     -35.59849062        10091.967     0.333
   3   2p1/2  1/2   1   2     -36.11878335        53013.479    -0.332
   3   2p3/2  3/2  -2   2     -35.59848946        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020879       -25395.425    -1.000
   3   3s1/2  1/2  -1   3      -3.94019734        25395.417     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.02225816        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225443        -1200.530    -0.333
   3   3p1/2 -1/2   1   5      -2.08371788        -6325.010     0.333
   3   3p3/2  1/2  -2   3      -2.02225071         1200.162     0.333
   3   3p1/2  1/2   1   3      -2.08372162         6325.380    -0.333
   3   3p3/2  3/2  -2   3      -2.02224698         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.017
                                      (S)             0.017
  *********************************************************


          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    -430.20889667     -2312160.334    -0.990
   4   1s1/2  1/2  -1   1    -430.20889658      2312160.336     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394240      -209109.457    -0.998
   4   2s1/2  1/2  -1   2     -48.05392459       209109.557     0.998
                                                      0.099    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859289       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858824       -11729.093    -0.333
   4   2p1/2 -1/2   1   5     -40.74217840       -61883.059     0.332
   4   2p3/2  1/2  -2   7     -40.10858359        11728.660     0.333
   4   2p1/2  1/2   1   2     -40.74218294        61883.475    -0.332
   4   2p3/2  3/2  -2   2     -40.10857894        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310597       -29943.415    -1.000
   4   3s1/2  1/2  -1   3      -4.49306423        29943.371     1.000
                                                     -0.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38591613        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590262        -1429.090    -0.333
   4   3p1/2 -1/2   1   5      -2.46261833        -7563.281     0.333
   4   3p3/2  1/2  -2   3      -2.38588910         1427.816     0.334
   4   3p1/2  1/2   1   3      -2.46263190         7564.565    -0.333
   4   3p3/2  3/2  -2   3      -2.38587559         4285.353     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277806      -345274.062    -0.997
   5   1s1/2  1/2  -1   1    -109.40277814       345274.062     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206146       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206155        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293975        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293978        -1182.030    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.917     0.333
   5   2p3/2  1/2  -2   6      -3.97293982         1182.036     0.333
   5   2p1/2  1/2   1   2      -4.00528389         6008.911    -0.333
   5   2p3/2  3/2  -2   1      -3.97293985         3546.099     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    -355.64119126     -1761354.300    -0.992
   6   1s1/2  1/2  -1   1    -355.64119123      1761354.300     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322540      -154129.084    -0.999
   6   2s1/2  1/2  -1   2     -38.15322571       154129.082     0.999
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2  10     -31.28592514       -25846.068    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592522        -8615.352    -0.333
   6   2p1/2 -1/2   1   6     -31.70891811       -45067.392     0.332
   6   2p3/2  1/2  -2   2     -31.28592529         8615.360     0.333
   6   2p1/2  1/2   1   2     -31.70891804        45067.384    -0.332
   6   2p3/2  3/2  -2   1     -31.28592537        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626752       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626839        21246.357     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300019        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300047         -990.709    -0.333
   6   3p1/2 -1/2   1   5      -1.70121604        -5197.024     0.333
   6   3p3/2  1/2  -2   2      -1.65300074          990.737     0.333
   6   3p1/2  1/2   1   2      -1.70121576         5196.995    -0.333
   6   3p3/2  3/2  -2   2      -1.65300102         2972.170     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    -392.04854130     -2023733.509    -0.991
   7   1s1/2  1/2  -1   1    -392.04854128      2023733.509     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00430002      -180158.036    -0.998
   7   2s1/2  1/2  -1   2     -43.00430572       180158.005     0.998
                                                     -0.032     0.000

   7   2p3/2 -3/2  -2   9     -35.60831305       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831454       -10091.932    -0.333
   7   2p1/2 -1/2   1   5     -36.12860632       -53013.389     0.332
   7   2p3/2  1/2  -2   6     -35.60831603        10092.077     0.333
   7   2p1/2  1/2   1   2     -36.12860486        53013.249    -0.332
   7   2p3/2  3/2  -2   2     -35.60831752        30276.010     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829428       -25406.495    -1.000
   7   3s1/2  1/2  -1   3      -3.94830902        25406.505     1.000
                                                      0.010    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981816        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982296        -1201.006    -0.333
   7   3p1/2 -1/2   1   5      -2.09135003        -6330.008     0.333
   7   3p3/2  1/2  -2   3      -2.02982776         1201.480     0.333
   7   3p1/2  1/2   1   3      -2.09134522         6329.532    -0.333
   7   3p3/2  3/2  -2   3      -2.02983255         3603.729     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000004

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21524032     -2312161.438    -0.990
   8   1s1/2  1/2  -1   1    -430.21524040      2312161.436     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991625      -209110.055    -0.998
   8   2s1/2  1/2  -1   2     -48.05992893       209109.985     0.998
                                                     -0.070     0.000

   8   2p3/2 -3/2  -2   9     -40.11459439       -35186.760    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459770       -11728.764    -0.333
   8   2p1/2 -1/2   1   5     -40.74819834       -61883.635     0.332
   8   2p3/2  1/2  -2   3     -40.11460102        11729.072     0.333
   8   2p1/2  1/2   1   2     -40.74819510        61883.339    -0.332
   8   2p3/2  3/2  -2   2     -40.11460433        35186.748     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833487       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836468        29949.356     1.000
                                                      0.030    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084797        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085763        -1428.523    -0.334
   8   3p1/2 -1/2   1   5      -2.46763079        -7567.045     0.333
   8   3p3/2  1/2  -2   3      -2.39086730         1429.433     0.333
   8   3p1/2  1/2   1   3      -2.46762108         7566.127    -0.333
   8   3p3/2  3/2  -2   3      -2.39087696         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.042
                                      (S)            -0.043
  *********************************************************


          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       -0.0317757952
                  INT       -0.0317757952     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001015
                  INT       -0.0000001015     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000071
                  INT        0.0000000071     RAT   1.0000000033
 IT   2  charge   DNS       -0.0358683644
                  INT       -0.0358683644     RAT   1.0000000000
 IT   2  spin     DNS        0.0000014396
                  INT        0.0000014396     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001658
                  INT       -0.0000001658     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136964
                  INT       -0.0139136964     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000068619
                  INT       -0.0000068619     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002815
                  INT        0.0000002815     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049695
                  INT        0.0064049695     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000146442
                  INT       -0.0000146442     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000848
                  INT        0.0000000848     RAT   1.0000000007
 IT   5  charge   DNS       -0.0322304835
                  INT       -0.0322304835     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000336
                  INT       -0.0000000336     RAT   1.0000000002
 IT   6  charge   DNS       -0.0443876046
                  INT       -0.0443876046     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009753
                  INT       -0.0000009753     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001774
                  INT        0.0000001774     RAT   1.0000000002
 IT   7  charge   DNS       -0.0304583535
                  INT       -0.0304583535     RAT   1.0000000000
 IT   7  spin     DNS        0.0000062503
                  INT        0.0000062503     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002675
                  INT       -0.0000002675     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206536
                  INT       -0.0100206536     RAT   1.0000000000
 IT   8  spin     DNS        0.0000154322
                  INT        0.0000154322     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003909
                  INT       -0.0000003909     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000006177
 <SCF>:     TOTDOSEF    33.2293286583  TOTDOSEFX   33.2293286583

 <CHRDNS>:  TOTNOS       9.0000006177  DQ           0.0000006177
 <CHRDNS>:  TOTDOS      33.2293286583  TOTDOSX     33.2293286583


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000062 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69801075


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0001   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434415 [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    0.2140   0.5617   -0.0000   0.0000   0.00000 -0.00000     0.00 s     -0.00
  p    2.7861   0.6779   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0013   0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0013   0.0000   0.00005 -0.00000     0.00 v+c   -0.00
 E_band         2.19887281 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.6327   0.7423    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0012  -0.0001   0.00001  0.00000     0.00 cor    0.02
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00001  0.00000    -0.01 v+c    0.01
 E_band         2.84807258 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.06
  p    2.5869   0.7805    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0011  -0.0005  -0.00021  0.00001     0.00 cor    0.06
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0012  -0.0005  -0.00021  0.00001    -0.03 v+c    0.03
 E_band         3.49027989 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501949 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0010   0.0000  -0.00005  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0011   0.0000  -0.00005  0.00000     0.00 v+c    0.00
 E_band         2.17647070 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.02
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0014   0.0002  -0.00003 -0.00000    -0.00 cor   -0.02
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0015   0.0002  -0.00003 -0.00000     0.02 v+c   -0.01
 E_band         2.82226767 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0001   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0003   0.0004   0.00014 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0004   0.0004   0.00014 -0.00001     0.03 v+c   -0.02
 E_band         3.47091218 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000            0.00000
 E_band         4.89050088 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992433354026     
 <SCF>:   QEL    21.905342206850040     
 <SCF>:   QEL    22.998846248750215     
 <SCF>:   QEL    24.079077580705754     
 <SCF>:   QEL    13.000619060043142     
 <SCF>:   QEL    21.923123059009402     
 <SCF>:   QEL    23.015333486133446     
 <SCF>:   QEL    24.095973963156872     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.3168D-06     B =  8.6197D-07
     rms-error for type  2:  V =  1.1320D-06     B =  2.6794D-06
     rms-error for type  3:  V =  6.3814D-06     B =  5.3257D-06
     rms-error for type  4:  V =  2.6418D-06     B =  6.4164D-06
     rms-error for type  5:  V =  2.0157D-06     B =  5.0044D-07
     rms-error for type  6:  V =  8.4253D-07     B =  5.3349D-07
     rms-error for type  7:  V =  2.5277D-06     B =  7.4069D-06
     rms-error for type  8:  V =  1.6106D-06     B =  2.0330D-06
     iter.  91     average:  V =  6.3814D-06     B =  7.4069D-06

     execution time for last iteration        11.080 sec


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


 *******************************************************************************
  91 ERR 0.638E-05 0.741E-05 EF  0.69801 -0.00000 D  33.229 M  -0.0000   0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631292     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142450     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698239
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038950     2     2    core     -
          V      3  23   2  s  1/2     -42.994446     2     4    core     -
          V      3  23   2  p  1/2     -36.118783
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208897     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053934     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742181
          Cr     4  24   2  p  3/2     -40.108586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641192     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048542     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608315     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215241     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059923     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748197
          Cr     8  24   2  p  3/2     -40.114600     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302148      -345272.577    -0.997
   1   1s1/2  1/2  -1   1    -109.39302146       345272.577     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482945       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482942        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563599        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563599        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796757        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563598         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796757         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563597         3544.823     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    -355.63129165     -1761355.010    -0.992
   2   1s1/2  1/2  -1   1    -355.63129165      1761355.009     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244989      -154129.521    -0.999
   2   2s1/2  1/2  -1   1     -38.14244989       154129.521     0.999
                                                      0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.27524111       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524111        -8615.432    -0.333
   2   2p1/2 -1/2   1   6     -31.69823853       -45067.798     0.332
   2   2p3/2  1/2  -2   2     -31.27524111         8615.432     0.333
   2   2p1/2  1/2   1   2     -31.69823853        45067.798    -0.332
   2   2p3/2  3/2  -2   1     -31.27524111        25846.297     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812909       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812915        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561186        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561189         -989.610    -0.333
   2   3p1/2 -1/2   1   5      -1.69375924        -5191.321     0.333
   2   3p3/2  1/2  -2   7      -1.64561191          989.612     0.333
   2   3p1/2  1/2   1   2      -1.69375921         5191.318    -0.333
   2   3p3/2  3/2  -2   2      -1.64561194         2968.833     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    -392.03894985     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.03894985      2023733.410     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444757      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444428       180157.978     0.998
                                                      0.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849260       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849174       -10092.065    -0.333
   3   2p1/2 -1/2   1   5     -36.11878247       -53013.385     0.332
   3   2p3/2  1/2  -2   6     -35.59849088        10091.981     0.333
   3   2p1/2  1/2   1   2     -36.11878331        53013.465    -0.332
   3   2p3/2  3/2  -2   2     -35.59849002        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020727       -25395.424    -1.000
   3   3s1/2  1/2  -1   3      -3.94019877        25395.418     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.02225668        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225391        -1200.483    -0.333
   3   3p1/2 -1/2   1   5      -2.08371832        -6325.057     0.333
   3   3p3/2  1/2  -2   3      -2.02225114         1200.209     0.333
   3   3p1/2  1/2   1   3      -2.08372110         6325.332    -0.333
   3   3p3/2  3/2  -2   3      -2.02224837         3601.037     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    -430.20889751     -2312160.334    -0.990
   4   1s1/2  1/2  -1   1    -430.20889742      2312160.337     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394209      -209109.462    -0.998
   4   2s1/2  1/2  -1   2     -48.05392566       209109.554     0.998
                                                      0.092    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859280       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858850       -11729.076    -0.333
   4   2p1/2 -1/2   1   5     -40.74217902       -61883.076     0.332
   4   2p3/2  1/2  -2   7     -40.10858421        11728.677     0.333
   4   2p1/2  1/2   1   2     -40.74218322        61883.460    -0.332
   4   2p3/2  3/2  -2   2     -40.10857992        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310432       -29943.413    -1.000
   4   3s1/2  1/2  -1   3      -4.49306581        29943.373     1.000
                                                     -0.041     0.000

   4   3p3/2 -3/2  -2  14      -2.38591453        -4285.363    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590206        -1429.041    -0.333
   4   3p1/2 -1/2   1   5      -2.46261882        -7563.331     0.333
   4   3p3/2  1/2  -2   3      -2.38588960         1427.865     0.334
   4   3p1/2  1/2   1   3      -2.46263135         7564.515    -0.333
   4   3p3/2  3/2  -2   3      -2.38587713         4285.353     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277807      -345274.062    -0.997
   5   1s1/2  1/2  -1   1    -109.40277814       345274.062     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206134       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206142        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293963        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293966        -1182.030    -0.333
   5   2p1/2 -1/2   1   6      -4.00528379        -6008.917     0.333
   5   2p3/2  1/2  -2   6      -3.97293969         1182.035     0.333
   5   2p1/2  1/2   1   2      -4.00528376         6008.911    -0.333
   5   2p3/2  3/2  -2   1      -3.97293972         3546.099     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    -355.64119172     -1761354.300    -0.992
   6   1s1/2  1/2  -1   1    -355.64119170      1761354.300     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322567      -154129.084    -0.999
   6   2s1/2  1/2  -1   1     -38.15322576       154129.083     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592542       -25846.068    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592544        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891829       -45067.389     0.332
   6   2p3/2  1/2  -2   2     -31.28592546         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891827        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592548        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626782       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626804        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300049        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300055         -990.720    -0.333
   6   3p1/2 -1/2   1   5      -1.70121591        -5197.013     0.333
   6   3p3/2  1/2  -2   6      -1.65300061          990.727     0.333
   6   3p1/2  1/2   1   2      -1.70121585         5197.006    -0.333
   6   3p3/2  3/2  -2   2      -1.65300068         2972.170     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    -392.04854171     -2023733.510    -0.991
   7   1s1/2  1/2  -1   1    -392.04854169      2023733.509     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00430071      -180158.034    -0.998
   7   2s1/2  1/2  -1   2     -43.00430535       180158.008     0.998
                                                     -0.026     0.000

   7   2p3/2 -3/2  -2   9     -35.60831365       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831486       -10091.945    -0.333
   7   2p1/2 -1/2   1   5     -36.12860637       -53013.377     0.332
   7   2p3/2  1/2  -2   6     -35.60831608        10092.063     0.333
   7   2p1/2  1/2   1   2     -36.12860518        53013.263    -0.332
   7   2p3/2  3/2  -2   2     -35.60831729        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829562       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830762        25406.504     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.02981946        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982337        -1201.050    -0.333
   7   3p1/2 -1/2   1   5      -2.09134956        -6329.964     0.333
   7   3p3/2  1/2  -2   3      -2.02982728         1201.436     0.333
   7   3p1/2  1/2   1   3      -2.09134564         6329.576    -0.333
   7   3p3/2  3/2  -2   3      -2.02983119         3603.729     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21524122     -2312161.439    -0.990
   8   1s1/2  1/2  -1   1    -430.21524129      2312161.437     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991626      -209110.059    -0.998
   8   2s1/2  1/2  -1   2     -48.05992968       209109.984     0.998
                                                     -0.075     0.000

   8   2p3/2 -3/2  -2   9     -40.11459455       -35186.760    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459805       -11728.755    -0.333
   8   2p1/2 -1/2   1   5     -40.74819889       -61883.644     0.332
   8   2p3/2  1/2  -2   7     -40.11460156        11729.081     0.333
   8   2p1/2  1/2   1   2     -40.74819546        61883.331    -0.332
   8   2p3/2  3/2  -2   2     -40.11460506        35186.748     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833396       -29949.325    -1.000
   8   3s1/2  1/2  -1   3      -4.49836553        29949.357     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084709        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085732        -1428.496    -0.334
   8   3p1/2 -1/2   1   5      -2.46763105        -7567.072     0.333
   8   3p3/2  1/2  -2   3      -2.39086756         1429.460     0.333
   8   3p1/2  1/2   1   3      -2.46762077         7566.100    -0.333
   8   3p3/2  3/2  -2   3      -2.39087779         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757898
                  INT       -0.0317757898     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001177
                  INT       -0.0000001177     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000065
                  INT        0.0000000065     RAT   0.9999999971
 IT   2  charge   DNS       -0.0358683946
                  INT       -0.0358683946     RAT   1.0000000000
 IT   2  spin     DNS        0.0000009670
                  INT        0.0000009670     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001608
                  INT       -0.0000001608     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137117
                  INT       -0.0139137117     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000062455
                  INT       -0.0000062455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002307
                  INT        0.0000002307     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049753
                  INT        0.0064049753     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000139322
                  INT       -0.0000139322     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000723
                  INT        0.0000000723     RAT   1.0000000009
 IT   5  charge   DNS       -0.0322304800
                  INT       -0.0322304800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000602
                  INT       -0.0000000602     RAT   0.9999999999
 IT   5  orbital  DNS        0.0000000007
                  INT        0.0000000007     RAT   1.0000000454
 IT   6  charge   DNS       -0.0443876125
                  INT       -0.0443876125     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010233
                  INT       -0.0000010233     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001538
                  INT        0.0000001538     RAT   0.9999999998
 IT   7  charge   DNS       -0.0304583541
                  INT       -0.0304583541     RAT   1.0000000000
 IT   7  spin     DNS        0.0000053115
                  INT        0.0000053115     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002433
                  INT       -0.0000002433     RAT   1.0000000002
 IT   8  charge   DNS       -0.0100206419
                  INT       -0.0100206419     RAT   1.0000000000
 IT   8  spin     DNS        0.0000152063
                  INT        0.0000152063     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003967
                  INT       -0.0000003967     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999992600
 <SCF>:     TOTDOSEF    33.2293387980  TOTDOSEFX   33.2293387980

 <CHRDNS>:  TOTNOS       8.9999992600  DQ          -0.0000007400
 <CHRDNS>:  TOTDOS      33.2293387980  TOTDOSX     33.2293387980


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000074 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69801077


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434416 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0012  -0.0000   0.00005 -0.00000    -0.00 cor   -0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012   0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887286 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0011  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807269 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.05
  p    2.5869   0.7805    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0011  -0.0005  -0.00019  0.00000     0.00 cor    0.05
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0011  -0.0005  -0.00019  0.00000    -0.03 v+c    0.02
 E_band         3.49028002 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501950 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0009   0.0000  -0.00004  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0010  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647080 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3913   0.7663    0.0001   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0013   0.0002  -0.00003 -0.00000    -0.00 cor   -0.02
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0013   0.0002  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226779 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0002   0.0005   0.00015 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0002   0.0005   0.00015 -0.00001     0.03 v+c   -0.02
 E_band         3.47091239 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000           -0.00000
 E_band         4.89050108 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992217425114     
 <SCF>:   QEL    21.905342157679939     
 <SCF>:   QEL    22.998846318602542     
 <SCF>:   QEL    24.079077666235708     
 <SCF>:   QEL    13.000618802459334     
 <SCF>:   QEL    21.923123102386494     
 <SCF>:   QEL    23.015333540085226     
 <SCF>:   QEL    24.095974201684626     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.6927D-06     B =  5.7449D-07
     rms-error for type  2:  V =  1.1065D-06     B =  9.1512D-07
     rms-error for type  3:  V =  4.8670D-06     B =  2.4466D-06
     rms-error for type  4:  V =  4.4956D-06     B =  5.3067D-06
     rms-error for type  5:  V =  2.5096D-06     B =  4.1131D-07
     rms-error for type  6:  V =  8.4840D-07     B =  1.6670D-06
     rms-error for type  7:  V =  2.2779D-06     B =  5.3229D-06
     rms-error for type  8:  V =  2.7130D-06     B =  6.2339D-07
     iter.  92     average:  V =  4.8670D-06     B =  5.3229D-06

     execution time for last iteration        11.083 sec


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


 *******************************************************************************
  92 ERR 0.487E-05 0.532E-05 EF  0.69801  0.00000 D  33.229 M  -0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631292     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142450     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698239
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038950     2     2    core     -
          V      3  23   2  s  1/2     -42.994446     2     4    core     -
          V      3  23   2  p  1/2     -36.118783
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208898     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053934     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742181
          Cr     4  24   2  p  3/2     -40.108586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641192     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285926     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048542     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608316     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215241     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059923     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748197
          Cr     8  24   2  p  3/2     -40.114600     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302150      -345272.577    -0.997
   1   1s1/2  1/2  -1   1    -109.39302148       345272.577     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482942       -23341.050    -1.000
   1   2s1/2  1/2  -1   1      -6.75482940        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563597        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563597        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796754        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563596         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796755         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563595         3544.823     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    -355.63129175     -1761355.010    -0.992
   2   1s1/2  1/2  -1   1    -355.63129175      1761355.009     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244999      -154129.521    -0.999
   2   2s1/2  1/2  -1   1     -38.14244991       154129.521     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524121       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524119        -8615.433    -0.333
   2   2p1/2 -1/2   1   6     -31.69823859       -45067.797     0.332
   2   2p3/2  1/2  -2   2     -31.27524117         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.69823861        45067.799    -0.332
   2   2p3/2  3/2  -2   1     -31.27524115        25846.297     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812922       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812903        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561200        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561194         -989.614    -0.333
   2   3p1/2 -1/2   1   5      -1.69375921        -5191.316     0.333
   2   3p3/2  1/2  -2   6      -1.64561188          989.608     0.333
   2   3p1/2  1/2   1   2      -1.69375927         5191.322    -0.333
   2   3p3/2  3/2  -2   2      -1.64561183         2968.833     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    -392.03894991     -2023733.410    -0.991
   3   1s1/2  1/2  -1   1    -392.03894991      2023733.410     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444739      -180157.961    -0.998
   3   2s1/2  1/2  -1   2     -42.99444454       180157.976     0.998
                                                      0.016    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849247       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849173       -10092.060    -0.333
   3   2p1/2 -1/2   1   5     -36.11878257       -53013.390     0.332
   3   2p3/2  1/2  -2   6     -35.59849098        10091.987     0.333
   3   2p1/2  1/2   1   2     -36.11878330        53013.460    -0.332
   3   2p3/2  3/2  -2   2     -35.59849023        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020671       -25395.424    -1.000
   3   3s1/2  1/2  -1   3      -3.94019933        25395.419     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02225614        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225373        -1200.465    -0.333
   3   3p1/2 -1/2   1   5      -2.08371851        -6325.075     0.333
   3   3p3/2  1/2  -2   3      -2.02225133         1200.227     0.333
   3   3p1/2  1/2   1   3      -2.08372092         6325.314    -0.333
   3   3p3/2  3/2  -2   3      -2.02224893         3601.038     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889769     -2312160.334    -0.990
   4   1s1/2  1/2  -1   1    -430.20889759      2312160.337     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394191      -209109.464    -0.998
   4   2s1/2  1/2  -1   2     -48.05392604       209109.553     0.998
                                                      0.088    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859269       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858854       -11729.069    -0.333
   4   2p1/2 -1/2   1   5     -40.74217920       -61883.082     0.332
   4   2p3/2  1/2  -2   7     -40.10858439        11728.683     0.333
   4   2p1/2  1/2   1   2     -40.74218325        61883.453    -0.332
   4   2p3/2  3/2  -2   2     -40.10858025        35186.637     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310366       -29943.413    -1.000
   4   3s1/2  1/2  -1   3      -4.49306648        29943.374     1.000
                                                     -0.039     0.000

   4   3p3/2 -3/2  -2  14      -2.38591389        -4285.362    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590185        -1429.020    -0.333
   4   3p1/2 -1/2   1   5      -2.46261904        -7563.351     0.333
   4   3p3/2  1/2  -2   3      -2.38588981         1427.886     0.334
   4   3p1/2  1/2   1   3      -2.46263113         7564.495    -0.333
   4   3p3/2  3/2  -2   3      -2.38587778         4285.354     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277809      -345274.062    -0.997
   5   1s1/2  1/2  -1   1    -109.40277815       345274.062     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206133       -23346.381    -1.000
   5   2s1/2  1/2  -1   2      -6.76206140        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293962        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293964        -1182.030    -0.333
   5   2p1/2 -1/2   1   6      -4.00528377        -6008.916     0.333
   5   2p3/2  1/2  -2   6      -3.97293967         1182.035     0.333
   5   2p1/2  1/2   1   2      -4.00528375         6008.911    -0.333
   5   2p3/2  3/2  -2   1      -3.97293970         3546.099     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    -355.64119183     -1761354.300    -0.992
   6   1s1/2  1/2  -1   1    -355.64119181      1761354.300     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322577      -154129.084    -0.999
   6   2s1/2  1/2  -1   1     -38.15322578       154129.083     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592552       -25846.068    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592552        -8615.356    -0.333
   6   2p1/2 -1/2   1   6     -31.70891834       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592552         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891834        45067.388    -0.332
   6   2p3/2  3/2  -2   1     -31.28592552        25846.068     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626795       -21246.356    -1.000
   6   3s1/2  1/2  -1   1      -3.38626794        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300061        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300060         -990.724    -0.333
   6   3p1/2 -1/2   1   5      -1.70121589        -5197.009     0.333
   6   3p3/2  1/2  -2   2      -1.65300059          990.723     0.333
   6   3p1/2  1/2   1   2      -1.70121590         5197.010    -0.333
   6   3p3/2  3/2  -2   2      -1.65300057         2972.170     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    -392.04854180     -2023733.510    -0.991
   7   1s1/2  1/2  -1   1    -392.04854179      2023733.509     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430097      -180158.033    -0.998
   7   2s1/2  1/2  -1   2     -43.00430519       180158.010     0.998
                                                     -0.023     0.000

   7   2p3/2 -3/2  -2   9     -35.60831388       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831498       -10091.950    -0.333
   7   2p1/2 -1/2   1   5     -36.12860638       -53013.371     0.332
   7   2p3/2  1/2  -2   6     -35.60831608        10092.058     0.333
   7   2p1/2  1/2   1   2     -36.12860530        53013.268    -0.332
   7   2p3/2  3/2  -2   2     -35.60831719        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829617       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830709        25406.504     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982000        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982356        -1201.067    -0.333
   7   3p1/2 -1/2   1   5      -2.09134939        -6329.947     0.333
   7   3p3/2  1/2  -2   3      -2.02982711         1201.418     0.333
   7   3p1/2  1/2   1   3      -2.09134582         6329.594    -0.333
   7   3p3/2  3/2  -2   3      -2.02983066         3603.729     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: -0.00000003

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21524142     -2312161.439    -0.990
   8   1s1/2  1/2  -1   1    -430.21524149      2312161.437     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991622      -209110.060    -0.998
   8   2s1/2  1/2  -1   2     -48.05992993       209109.983     0.998
                                                     -0.076     0.000

   8   2p3/2 -3/2  -2   9     -40.11459455       -35186.761    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459813       -11728.751    -0.333
   8   2p1/2 -1/2   1   5     -40.74819904       -61883.648     0.332
   8   2p3/2  1/2  -2   7     -40.11460171        11729.085     0.333
   8   2p1/2  1/2   1   2     -40.74819554        61883.327    -0.332
   8   2p3/2  3/2  -2   2     -40.11460529        35186.748     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833363       -29949.325    -1.000
   8   3s1/2  1/2  -1   3      -4.49836588        29949.357     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084677        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085722        -1428.485    -0.334
   8   3p1/2 -1/2   1   5      -2.46763116        -7567.083     0.333
   8   3p3/2  1/2  -2   3      -2.39086767         1429.471     0.333
   8   3p1/2  1/2   1   3      -2.46762066         7566.090    -0.333
   8   3p3/2  3/2  -2   3      -2.39087813         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757920
                  INT       -0.0317757920     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001242
                  INT       -0.0000001242     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000063
                  INT        0.0000000063     RAT   1.0000000089
 IT   2  charge   DNS       -0.0358683731
                  INT       -0.0358683731     RAT   1.0000000000
 IT   2  spin     DNS        0.0000007849
                  INT        0.0000007849     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001589
                  INT       -0.0000001589     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137003
                  INT       -0.0139137003     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000060078
                  INT       -0.0000060078     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002111
                  INT        0.0000002111     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049695
                  INT        0.0064049695     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000136378
                  INT       -0.0000136378     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000675
                  INT        0.0000000675     RAT   0.9999999998
 IT   5  charge   DNS       -0.0322304812
                  INT       -0.0322304812     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000706
                  INT       -0.0000000706     RAT   0.9999999998
 IT   5  orbital  DNS        0.0000000009
                  INT        0.0000000009     RAT   0.9999999525
 IT   6  charge   DNS       -0.0443876044
                  INT       -0.0443876044     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010406
                  INT       -0.0000010406     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001442
                  INT        0.0000001442     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583509
                  INT       -0.0304583509     RAT   1.0000000000
 IT   7  spin     DNS        0.0000049352
                  INT        0.0000049352     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002334
                  INT       -0.0000002334     RAT   1.0000000002
 IT   8  charge   DNS       -0.0100206474
                  INT       -0.0100206474     RAT   1.0000000000
 IT   8  spin     DNS        0.0000151062
                  INT        0.0000151062     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003986
                  INT       -0.0000003986     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001146
 <SCF>:     TOTDOSEF    33.2293307505  TOTDOSEFX   33.2293307505

 <CHRDNS>:  TOTNOS       9.0000001146  DQ           0.0000001146
 <CHRDNS>:  TOTDOS      33.2293307505  TOTDOSX     33.2293307505


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

 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    0.69801077


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434414 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   15.9156   2.5988   -0.0012  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887289 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0011  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807270 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.05
  p    2.5869   0.7805    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0011  -0.0005  -0.00018  0.00000     0.00 cor    0.05
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0011  -0.0005  -0.00018  0.00000    -0.03 v+c    0.02
 E_band         3.49027996 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501947 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0009   0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0009  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647083 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3913   0.7663    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0012   0.0001  -0.00003 -0.00000    -0.00 cor   -0.02
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0013   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226780 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0001   0.0005   0.00016 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0002   0.0005   0.00016 -0.00001     0.03 v+c   -0.02
 E_band         3.47091238 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000            -0.0000           -0.00000
 E_band         4.89050107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992148156907     
 <SCF>:   QEL    21.905342232997238     
 <SCF>:   QEL    22.998846353677280     
 <SCF>:   QEL    24.079077598875610     
 <SCF>:   QEL    13.000618732099779     
 <SCF>:   QEL    21.923123166853820     
 <SCF>:   QEL    23.015333578567724     
 <SCF>:   QEL    24.095974199767831     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.4534D-06     B =  4.6823D-07
     rms-error for type  2:  V =  1.8023D-06     B =  3.0508D-07
     rms-error for type  3:  V =  4.1919D-06     B =  1.3553D-06
     rms-error for type  4:  V =  4.0190D-06     B =  4.8781D-06
     rms-error for type  5:  V =  3.6849D-06     B =  3.7906D-07
     rms-error for type  6:  V =  1.2142D-06     B =  2.1894D-06
     rms-error for type  7:  V =  1.9653D-06     B =  4.5056D-06
     rms-error for type  8:  V =  2.6090D-06     B =  7.4703D-07
     iter.  93     average:  V =  4.1919D-06     B =  4.8781D-06

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  93 ERR 0.419E-05 0.488E-05 EF  0.69801 -0.00000 D  33.229 M  -0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754829     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631291     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142450     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038949     2     2    core     -
          V      3  23   2  s  1/2     -42.994446     2     4    core     -
          V      3  23   2  p  1/2     -36.118783
          V      3  23   2  p  3/2     -35.598491     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208897     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053934     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742181
          Cr     4  24   2  p  3/2     -40.108586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641192     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153226     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048541     2     2    core     -
          V      7  23   2  s  1/2     -43.004303     2     4    core     -
          V      7  23   2  p  1/2     -36.128606
          V      7  23   2  p  3/2     -35.608315     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215241     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059923     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748197
          Cr     8  24   2  p  3/2     -40.114600     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302147      -345272.577    -0.997
   1   1s1/2  1/2  -1   1    -109.39302144       345272.577     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482945       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482942        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563600        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563599        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796757        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563598         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796758         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563597         3544.823     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    -355.63129149     -1761355.009    -0.992
   2   1s1/2  1/2  -1   1    -355.63129149      1761355.009     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244992      -154129.520    -0.999
   2   2s1/2  1/2  -1   1     -38.14244982       154129.521     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524112       -25846.297    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524109        -8615.434    -0.333
   2   2p1/2 -1/2   1   6     -31.69823848       -45067.797     0.332
   2   2p3/2  1/2  -2   2     -31.27524107         8615.431     0.333
   2   2p1/2  1/2   1   2     -31.69823851        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524104        25846.297     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812928       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812901        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561205        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561197         -989.615    -0.333
   2   3p1/2 -1/2   1   5      -1.69375921        -5191.315     0.333
   2   3p3/2  1/2  -2   6      -1.64561189          989.607     0.333
   2   3p1/2  1/2   1   2      -1.69375929         5191.324    -0.333
   2   3p3/2  3/2  -2   2      -1.64561181         2968.833     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    -392.03894945     -2023733.409    -0.991
   3   1s1/2  1/2  -1   1    -392.03894945      2023733.410     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444711      -180157.960    -0.998
   3   2s1/2  1/2  -1   2     -42.99444438       180157.976     0.998
                                                      0.015    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849217       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849146       -10092.058    -0.333
   3   2p1/2 -1/2   1   5     -36.11878233       -53013.391     0.332
   3   2p3/2  1/2  -2   6     -35.59849074        10091.988     0.333
   3   2p1/2  1/2   1   2     -36.11878303        53013.458    -0.332
   3   2p3/2  3/2  -2   2     -35.59849003        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020655       -25395.423    -1.000
   3   3s1/2  1/2  -1   3      -3.94019947        25395.419     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02225598        -3601.039    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225368        -1200.460    -0.333
   3   3p1/2 -1/2   1   5      -2.08371855        -6325.080     0.333
   3   3p3/2  1/2  -2   3      -2.02225137         1200.232     0.333
   3   3p1/2  1/2   1   2      -2.08372086         6325.309    -0.333
   3   3p3/2  3/2  -2   3      -2.02224907         3601.038     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20889696     -2312160.334    -0.990
   4   1s1/2  1/2  -1   1    -430.20889687      2312160.336     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05394148      -209109.464    -0.998
   4   2s1/2  1/2  -1   2     -48.05392586       209109.551     0.998
                                                      0.087    -0.000

   4   2p3/2 -3/2  -2   9     -40.10859223       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858815       -11729.066    -0.333
   4   2p1/2 -1/2   1   5     -40.74217887       -61883.085     0.332
   4   2p3/2  1/2  -2   7     -40.10858407        11728.686     0.333
   4   2p1/2  1/2   1   2     -40.74218286        61883.450    -0.332
   4   2p3/2  3/2  -2   2     -40.10857999        35186.636     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310337       -29943.412    -1.000
   4   3s1/2  1/2  -1   3      -4.49306678        29943.374     1.000
                                                     -0.038     0.000

   4   3p3/2 -3/2  -2  14      -2.38591361        -4285.362    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590176        -1429.011    -0.333
   4   3p1/2 -1/2   1   5      -2.46261914        -7563.360     0.333
   4   3p3/2  1/2  -2   3      -2.38588991         1427.895     0.334
   4   3p1/2  1/2   1   3      -2.46263104         7564.486    -0.333
   4   3p3/2  3/2  -2   3      -2.38587807         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277804      -345274.062    -0.997
   5   1s1/2  1/2  -1   1    -109.40277811       345274.062     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206135       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206141        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293964        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293966        -1182.031    -0.333
   5   2p1/2 -1/2   1   6      -4.00528379        -6008.916     0.333
   5   2p3/2  1/2  -2   6      -3.97293969         1182.035     0.333
   5   2p1/2  1/2   1   2      -4.00528377         6008.912    -0.333
   5   2p3/2  3/2  -2   1      -3.97293971         3546.099     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    -355.64119152     -1761354.300    -0.992
   6   1s1/2  1/2  -1   1    -355.64119150      1761354.300     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322568      -154129.083    -0.999
   6   2s1/2  1/2  -1   1     -38.15322568       154129.083     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592540       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592540        -8615.356    -0.333
   6   2p1/2 -1/2   1   6     -31.70891822       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592540         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891822        45067.388    -0.332
   6   2p3/2  3/2  -2   1     -31.28592540        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626798       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626793        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300064        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300062         -990.724    -0.333
   6   3p1/2 -1/2   1   5      -1.70121589        -5197.008     0.333
   6   3p3/2  1/2  -2   7      -1.65300059          990.722     0.333
   6   3p1/2  1/2   1   2      -1.70121591         5197.010    -0.333
   6   3p3/2  3/2  -2   2      -1.65300057         2972.170     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    -392.04854138     -2023733.509    -0.991
   7   1s1/2  1/2  -1   1    -392.04854137      2023733.509     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430087      -180158.032    -0.998
   7   2s1/2  1/2  -1   2     -43.00430493       180158.010     0.998
                                                     -0.023     0.000

   7   2p3/2 -3/2  -2   9     -35.60831373       -30276.015    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831479       -10091.952    -0.333
   7   2p1/2 -1/2   1   5     -36.12860615       -53013.369     0.332
   7   2p3/2  1/2  -2   6     -35.60831586        10092.056     0.333
   7   2p1/2  1/2   1   2     -36.12860511        53013.270    -0.332
   7   2p3/2  3/2  -2   2     -35.60831692        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829637       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830688        25406.503     1.000
                                                      0.007    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982020        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982362        -1201.074    -0.333
   7   3p1/2 -1/2   1   5      -2.09134932        -6329.940     0.333
   7   3p3/2  1/2  -2   3      -2.02982704         1201.412     0.333
   7   3p1/2  1/2   1   3      -2.09134589         6329.600    -0.333
   7   3p3/2  3/2  -2   3      -2.02983046         3603.729     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.016
  *********************************************************


          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    -430.21524063     -2312161.438    -0.990
   8   1s1/2  1/2  -1   1    -430.21524070      2312161.436     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991585      -209110.059    -0.998
   8   2s1/2  1/2  -1   2     -48.05992965       209109.982     0.998
                                                     -0.077     0.000

   8   2p3/2 -3/2  -2   9     -40.11459413       -35186.760    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459774       -11728.750    -0.333
   8   2p1/2 -1/2   1   5     -40.74819866       -61883.648     0.332
   8   2p3/2  1/2  -2   7     -40.11460134        11729.086     0.333
   8   2p1/2  1/2   1   2     -40.74819514        61883.326    -0.332
   8   2p3/2  3/2  -2   2     -40.11460494        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833353       -29949.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49836598        29949.357     1.000
                                                      0.033    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084667        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085718        -1428.482    -0.334
   8   3p1/2 -1/2   1   5      -2.46763119        -7567.086     0.333
   8   3p3/2  1/2  -2   3      -2.39086770         1429.474     0.333
   8   3p1/2  1/2   1   3      -2.46762063         7566.087    -0.333
   8   3p3/2  3/2  -2   3      -2.39087822         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757926
                  INT       -0.0317757926     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001268
                  INT       -0.0000001268     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000062
                  INT        0.0000000062     RAT   0.9999999955
 IT   2  charge   DNS       -0.0358683719
                  INT       -0.0358683719     RAT   1.0000000000
 IT   2  spin     DNS        0.0000007302
                  INT        0.0000007302     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001585
                  INT       -0.0000001585     RAT   0.9999999999
 IT   3  charge   DNS       -0.0139136983
                  INT       -0.0139136983     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000059359
                  INT       -0.0000059359     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002050
                  INT        0.0000002050     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049699
                  INT        0.0064049699     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000135050
                  INT       -0.0000135050     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000661
                  INT        0.0000000661     RAT   0.9999999993
 IT   5  charge   DNS       -0.0322304816
                  INT       -0.0322304816     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000740
                  INT       -0.0000000740     RAT   0.9999999997
 IT   5  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   1.0000000059
 IT   6  charge   DNS       -0.0443876049
                  INT       -0.0443876049     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010426
                  INT       -0.0000010426     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001404
                  INT        0.0000001404     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583511
                  INT       -0.0304583511     RAT   1.0000000000
 IT   7  spin     DNS        0.0000047889
                  INT        0.0000047889     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002292
                  INT       -0.0000002292     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206488
                  INT       -0.0100206488     RAT   1.0000000000
 IT   8  spin     DNS        0.0000150477
                  INT        0.0000150477     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003986
                  INT       -0.0000003986     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002798
 <SCF>:     TOTDOSEF    33.2293295473  TOTDOSEFX   33.2293295473

 <CHRDNS>:  TOTNOS       9.0000002798  DQ           0.0000002798
 <CHRDNS>:  TOTDOS      33.2293295473  TOTDOSX     33.2293295473


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000028 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69801076


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000  0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434412 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0012  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887284 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0011  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807266 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.05
  p    2.5869   0.7805    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0010  -0.0005  -0.00018  0.00000     0.00 cor    0.05
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0011  -0.0005  -0.00018  0.00000    -0.03 v+c    0.02
 E_band         3.49027995 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006    0.0000  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27501945 [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    0.2362   0.5564    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0001  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0009   0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0009  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647078 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3913   0.7663    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0012   0.0001  -0.00003 -0.00000    -0.00 cor   -0.02
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0012   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226776 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0001   0.0005   0.00016 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0002   0.0005   0.00016 -0.00001     0.03 v+c   -0.02
 E_band         3.47091233 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050100 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992153069648     
 <SCF>:   QEL    21.905342182280435     
 <SCF>:   QEL    22.998846380986464     
 <SCF>:   QEL    24.079077638012425     
 <SCF>:   QEL    13.000618762142160     
 <SCF>:   QEL    21.923123123000003     
 <SCF>:   QEL    23.015333584552266     
 <SCF>:   QEL    24.095974192540389     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.3744D-06     B =  4.3133D-07
     rms-error for type  2:  V =  1.1297D-06     B =  2.0451D-07
     rms-error for type  3:  V =  3.6814D-06     B =  1.0270D-06
     rms-error for type  4:  V =  4.1445D-06     B =  4.7569D-06
     rms-error for type  5:  V =  3.0308D-06     B =  3.5718D-07
     rms-error for type  6:  V =  8.1037D-07     B =  2.1816D-06
     rms-error for type  7:  V =  1.6880D-06     B =  4.2294D-06
     rms-error for type  8:  V =  2.4753D-06     B =  7.9782D-07
     iter.  94     average:  V =  4.1445D-06     B =  4.7569D-06

     execution time for last iteration        11.165 sec


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


 *******************************************************************************
  94 ERR 0.414E-05 0.476E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142450     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275241     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118782
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208893     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742179
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762061     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128605
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215237     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059921     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748195
          Cr     8  24   2  p  3/2     -40.114598     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390862     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302131      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302128       345272.576     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75482962       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482958        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563616        -3544.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563615        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796772        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563613         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796773         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563612         3544.823     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    -355.63129022     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63129023      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244962      -154129.518    -0.999
   2   2s1/2  1/2  -1   1     -38.14244940       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524071       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524065        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823800       -45067.795     0.332
   2   2p3/2  1/2  -2   2     -31.27524059         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823806        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524054        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812956       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812896        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561232        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561213         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375926        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561194          989.601     0.333
   2   3p1/2  1/2   1   2      -1.69375945         5191.329    -0.333
   2   3p3/2  3/2  -2   2      -1.64561174         2968.833     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    -392.03894729     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894728      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444582      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444362       180157.971     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849080       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59849023       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11878123       -53013.397     0.332
   3   2p3/2  1/2  -2   7     -35.59848965        10091.995     0.333
   3   2p1/2  1/2   1   2     -36.11878179        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848907        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020586       -25395.422    -1.000
   3   3s1/2  1/2  -1   3      -3.94020015        25395.418     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225532        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225346        -1200.438    -0.333
   3   3p1/2 -1/2   1   5      -2.08371878        -6325.102     0.333
   3   3p3/2  1/2  -2   2      -2.02225160         1200.254     0.333
   3   3p1/2  1/2   1   2      -2.08372064         6325.286    -0.333
   3   3p3/2  3/2  -2   2      -2.02224975         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.009
  *********************************************************


          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    -430.20889335     -2312160.331    -0.990
   4   1s1/2  1/2  -1   1    -430.20889326      2312160.333     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393935      -209109.463    -0.998
   4   2s1/2  1/2  -1   2     -48.05392499       209109.543     0.998
                                                      0.080    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858998       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858623       -11729.051    -0.333
   4   2p1/2 -1/2   1   5     -40.74217726       -61883.098     0.332
   4   2p3/2  1/2  -2   7     -40.10858248        11728.701     0.333
   4   2p1/2  1/2   1   2     -40.74218093        61883.433    -0.332
   4   2p3/2  3/2  -2   2     -40.10857873        35186.635     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310195       -29943.409    -1.000
   4   3s1/2  1/2  -1   3      -4.49306828        29943.374     1.000
                                                     -0.035     0.000

   4   3p3/2 -3/2  -2  14      -2.38591224        -4285.362    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590133        -1428.967    -0.333
   4   3p1/2 -1/2   1   5      -2.46261965        -7563.405     0.333
   4   3p3/2  1/2  -2   3      -2.38589043         1427.939     0.334
   4   3p1/2  1/2   1   3      -2.46263060         7564.441    -0.333
   4   3p3/2  3/2  -2   3      -2.38587952         4285.354     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277782      -345274.062    -0.997
   5   1s1/2  1/2  -1   1    -109.40277787       345274.062     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206146       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206152        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293975        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293977        -1182.031    -0.333
   5   2p1/2 -1/2   1   6      -4.00528389        -6008.916     0.333
   5   2p3/2  1/2  -2   2      -3.97293979         1182.035     0.333
   5   2p1/2  1/2   1   2      -4.00528387         6008.912    -0.333
   5   2p3/2  3/2  -2   1      -3.97293981         3546.099     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    -355.64118999     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118997      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322527      -154129.081    -0.999
   6   2s1/2  1/2  -1   1     -38.15322523       154129.081     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592486       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592485        -8615.356    -0.333
   6   2p1/2 -1/2   1   6     -31.70891765       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592484         8615.355     0.333
   6   2p1/2  1/2   1   2     -31.70891767        45067.388    -0.332
   6   2p3/2  3/2  -2   1     -31.28592483        25846.067     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626813       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626797        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300078        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300072         -990.726    -0.333
   6   3p1/2 -1/2   1   5      -1.70121596        -5197.006     0.333
   6   3p3/2  1/2  -2   6      -1.65300066          990.720     0.333
   6   3p1/2  1/2   1   2      -1.70121602         5197.013    -0.333
   6   3p3/2  3/2  -2   2      -1.65300059         2972.170     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    -392.04853933     -2023733.508    -0.991
   7   1s1/2  1/2  -1   1    -392.04853932      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430043      -180158.027    -0.998
   7   2s1/2  1/2  -1   2     -43.00430373       180158.009     0.998
                                                     -0.018     0.000

   7   2p3/2 -3/2  -2   9     -35.60831306       -30276.014    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831392       -10091.962    -0.333
   7   2p1/2 -1/2   1   5     -36.12860507       -53013.359     0.332
   7   2p3/2  1/2  -2   6     -35.60831479        10092.046     0.333
   7   2p1/2  1/2   1   2     -36.12860423        53013.278    -0.332
   7   2p3/2  3/2  -2   2     -35.60831565        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829739       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830592        25406.502     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982120        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982398        -1201.106    -0.333
   7   3p1/2 -1/2   1   5      -2.09134903        -6329.908     0.333
   7   3p3/2  1/2  -2   3      -2.02982676         1201.380     0.333
   7   3p1/2  1/2   1   3      -2.09134624         6329.632    -0.333
   7   3p3/2  3/2  -2   3      -2.02982953         3603.729     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    -430.21523675     -2312161.435    -0.990
   8   1s1/2  1/2  -1   1    -430.21523683      2312161.433     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991406      -209110.055    -0.998
   8   2s1/2  1/2  -1   2     -48.05992827       209109.976     0.998
                                                     -0.079     0.000

   8   2p3/2 -3/2  -2   9     -40.11459211       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459582       -11728.745    -0.333
   8   2p1/2 -1/2   1   5     -40.74819683       -61883.651     0.332
   8   2p3/2  1/2  -2   7     -40.11459953        11729.090     0.333
   8   2p1/2  1/2   1   2     -40.74819320        61883.319    -0.332
   8   2p3/2  3/2  -2   2     -40.11460324        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833309       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836647        29949.356     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084625        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085706        -1428.468    -0.334
   8   3p1/2 -1/2   1   5      -2.46763137        -7567.100     0.333
   8   3p3/2  1/2  -2   3      -2.39086788         1429.488     0.333
   8   3p1/2  1/2   1   3      -2.46762050         7566.072    -0.333
   8   3p3/2  3/2  -2   3      -2.39087871         4286.937     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       -0.0317757973
                  INT       -0.0317757973     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001394
                  INT       -0.0000001394     RAT   0.9999999997
 IT   1  orbital  DNS        0.0000000058
                  INT        0.0000000058     RAT   1.0000000056
 IT   2  charge   DNS       -0.0358683410
                  INT       -0.0358683410     RAT   1.0000000000
 IT   2  spin     DNS        0.0000004746
                  INT        0.0000004746     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001568
                  INT       -0.0000001568     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139136762
                  INT       -0.0139136762     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000055993
                  INT       -0.0000055993     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001767
                  INT        0.0000001767     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049613
                  INT        0.0064049613     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000128431
                  INT       -0.0000128431     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000599
                  INT        0.0000000599     RAT   0.9999999997
 IT   5  charge   DNS       -0.0322304844
                  INT       -0.0322304844     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000906
                  INT       -0.0000000906     RAT   0.9999999999
 IT   5  orbital  DNS        0.0000000011
                  INT        0.0000000011     RAT   0.9999999962
 IT   6  charge   DNS       -0.0443875972
                  INT       -0.0443875972     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010499
                  INT       -0.0000010499     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001215
                  INT        0.0000001215     RAT   0.9999999997
 IT   7  charge   DNS       -0.0304583474
                  INT       -0.0304583474     RAT   1.0000000000
 IT   7  spin     DNS        0.0000040767
                  INT        0.0000040767     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002084
                  INT       -0.0000002084     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206564
                  INT       -0.0100206564     RAT   1.0000000000
 IT   8  spin     DNS        0.0000147468
                  INT        0.0000147468     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003982
                  INT       -0.0000003982     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000019788
 <SCF>:     TOTDOSEF    33.2293170588  TOTDOSEFX   33.2293170588

 <CHRDNS>:  TOTNOS       9.0000019788  DQ           0.0000019788
 <CHRDNS>:  TOTDOS      33.2293170588  TOTDOSX     33.2293170588


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000198 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69801070


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434395 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0012  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887263 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0011  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807247 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.05
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0010  -0.0004  -0.00016  0.00000     0.00 cor    0.05
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0010  -0.0005  -0.00016  0.00000    -0.03 v+c    0.02
 E_band         3.49027960 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501931 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0008   0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0008  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647057 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0724   3.5866    0.0011   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0011   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226752 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0001   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0001   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091208 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050056 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992156691552     
 <SCF>:   QEL    21.905342104094384     
 <SCF>:   QEL    22.998846572289409     
 <SCF>:   QEL    24.079077463813015     
 <SCF>:   QEL    13.000618856768638     
 <SCF>:   QEL    21.923123060650035     
 <SCF>:   QEL    23.015333625930054     
 <SCF>:   QEL    24.095974215180522     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.4773D-06     B =  2.5589D-07
     rms-error for type  2:  V =  4.5091D-07     B =  4.2836D-07
     rms-error for type  3:  V =  4.0080D-07     B =  5.5495D-07
     rms-error for type  4:  V =  1.2976D-06     B =  4.1851D-06
     rms-error for type  5:  V =  9.4226D-07     B =  2.4674D-07
     rms-error for type  6:  V =  4.5821D-07     B =  2.0277D-06
     rms-error for type  7:  V =  6.8638D-07     B =  2.9082D-06
     rms-error for type  8:  V =  1.7491D-06     B =  1.1887D-06
     iter.  95     average:  V =  1.7491D-06     B =  4.1851D-06

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  95 ERR 0.175E-05 0.419E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994445     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742179
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641190     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708918
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215236     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059921     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748195
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302131      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302127       345272.576     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482971       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482967        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563625        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563624        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796781        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563622         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796782         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563621         3544.822     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    -355.63128984     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128985      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244955      -154129.518    -0.999
   2   2s1/2  1/2  -1   1     -38.14244928       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524059       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524052        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823786       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524045         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823793        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27524038        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812969       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812894        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561245        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561220         -989.624    -0.333
   2   3p1/2 -1/2   1   5      -1.69375928        -5191.307     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.598     0.333
   2   3p1/2  1/2   1   2      -1.69375953         5191.332    -0.333
   2   3p3/2  3/2  -2   2      -1.64561171         2968.833     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    -392.03894677     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894676      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444548      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444353       180157.970     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849045       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848994       -10092.048    -0.333
   3   2p1/2 -1/2   1   5     -36.11878101       -53013.400     0.332
   3   2p3/2  1/2  -2   7     -35.59848943        10091.998     0.333
   3   2p1/2  1/2   1   2     -36.11878151        53013.448    -0.332
   3   2p3/2  3/2  -2   2     -35.59848892        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020556       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020051        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225503        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225339        -1200.427    -0.333
   3   3p1/2 -1/2   1   5      -2.08371892        -6325.112     0.333
   3   3p3/2  1/2  -2   2      -2.02225174         1200.265     0.333
   3   3p1/2  1/2   1   2      -2.08372057         6325.276    -0.333
   3   3p3/2  3/2  -2   2      -2.02225010         3601.037     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    -430.20889231     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889223      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393864      -209109.463    -0.998
   4   2s1/2  1/2  -1   2     -48.05392488       209109.539     0.998
                                                      0.077    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858926       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858567       -11729.043    -0.333
   4   2p1/2 -1/2   1   5     -40.74217684       -61883.104     0.332
   4   2p3/2  1/2  -2   7     -40.10858207        11728.709     0.333
   4   2p1/2  1/2   1   2     -40.74218035        61883.426    -0.332
   4   2p3/2  3/2  -2   2     -40.10857848        35186.634     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310128       -29943.408    -1.000
   4   3s1/2  1/2  -1   3      -4.49306901        29943.375     1.000
                                                     -0.034     0.000

   4   3p3/2 -3/2  -2  14      -2.38591158        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590113        -1428.945    -0.333
   4   3p1/2 -1/2   1   5      -2.46261990        -7563.426     0.333
   4   3p3/2  1/2  -2   3      -2.38589068         1427.960     0.334
   4   3p1/2  1/2   1   3      -2.46263040         7564.419    -0.333
   4   3p3/2  3/2  -2   3      -2.38588023         4285.354     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277780      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277785       345274.061     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206154       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206159        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293982        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293984        -1182.031    -0.333
   5   2p1/2 -1/2   1   6      -4.00528396        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293986         1182.035     0.333
   5   2p1/2  1/2   1   2      -4.00528394         6008.912    -0.333
   5   2p3/2  3/2  -2   1      -3.97293988         3546.099     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    -355.64118953     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118951      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322516      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322510       154129.081     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592472       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592470        -8615.357    -0.333
   6   2p1/2 -1/2   1   6     -31.70891749       -45067.386     0.332
   6   2p3/2  1/2  -2   2     -31.28592468         8615.355     0.333
   6   2p1/2  1/2   1   2     -31.70891751        45067.388    -0.332
   6   2p3/2  3/2  -2   1     -31.28592466        25846.067     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626821       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626798        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300086        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300077         -990.728    -0.333
   6   3p1/2 -1/2   1   5      -1.70121599        -5197.005     0.333
   6   3p3/2  1/2  -2   6      -1.65300069          990.719     0.333
   6   3p1/2  1/2   1   2      -1.70121607         5197.014    -0.333
   6   3p3/2  3/2  -2   2      -1.65300060         2972.170     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    -392.04853878     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853878      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430042      -180158.026    -0.998
   7   2s1/2  1/2  -1   2     -43.00430335       180158.009     0.998
                                                     -0.016     0.000

   7   2p3/2 -3/2  -2   9     -35.60831297       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831374       -10091.967    -0.333
   7   2p1/2 -1/2   1   5     -36.12860479       -53013.354     0.332
   7   2p3/2  1/2  -2   6     -35.60831450        10092.041     0.333
   7   2p1/2  1/2   1   2     -36.12860403        53013.282    -0.332
   7   2p3/2  3/2  -2   2     -35.60831527        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829790       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830549        25406.501     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982170        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982417        -1201.121    -0.333
   7   3p1/2 -1/2   1   5      -2.09134891        -6329.893     0.333
   7   3p3/2  1/2  -2   3      -2.02982664         1201.365     0.333
   7   3p1/2  1/2   1   3      -2.09134643         6329.647    -0.333
   7   3p3/2  3/2  -2   3      -2.02982911         3603.729     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          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    -430.21523565     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523573      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991354      -209110.054    -0.998
   8   2s1/2  1/2  -1   2     -48.05992794       209109.974     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11459153       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459529       -11728.743    -0.333
   8   2p1/2 -1/2   1   5     -40.74819634       -61883.653     0.332
   8   2p3/2  1/2  -2   7     -40.11459905        11729.092     0.333
   8   2p1/2  1/2   1   2     -40.74819267        61883.316    -0.332
   8   2p3/2  3/2  -2   2     -40.11460281        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833291       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836672        29949.356     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084607        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085702        -1428.461    -0.334
   8   3p1/2 -1/2   1   5      -2.46763147        -7567.106     0.333
   8   3p3/2  1/2  -2   3      -2.39086798         1429.494     0.333
   8   3p1/2  1/2   1   3      -2.46762046         7566.065    -0.333
   8   3p3/2  3/2  -2   3      -2.39087894         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757936
                  INT       -0.0317757936     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001453
                  INT       -0.0000001453     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000056
                  INT        0.0000000056     RAT   1.0000000000
 IT   2  charge   DNS       -0.0358683653
                  INT       -0.0358683653     RAT   1.0000000000
 IT   2  spin     DNS        0.0000003519
                  INT        0.0000003519     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001559
                  INT       -0.0000001559     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136881
                  INT       -0.0139136881     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000054383
                  INT       -0.0000054383     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001632
                  INT        0.0000001632     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049674
                  INT        0.0064049674     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000125219
                  INT       -0.0000125219     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000569
                  INT        0.0000000569     RAT   1.0000000001
 IT   5  charge   DNS       -0.0322304822
                  INT       -0.0322304822     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000985
                  INT       -0.0000000985     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000011
                  INT        0.0000000011     RAT   0.9999999346
 IT   6  charge   DNS       -0.0443876063
                  INT       -0.0443876063     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010543
                  INT       -0.0000010543     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001125
                  INT        0.0000001125     RAT   0.9999999998
 IT   7  charge   DNS       -0.0304583476
                  INT       -0.0304583476     RAT   1.0000000000
 IT   7  spin     DNS        0.0000037363
                  INT        0.0000037363     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001984
                  INT       -0.0000001984     RAT   1.0000000002
 IT   8  charge   DNS       -0.0100206486
                  INT       -0.0100206486     RAT   1.0000000000
 IT   8  spin     DNS        0.0000145969
                  INT        0.0000145969     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003978
                  INT       -0.0000003978     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000009453
 <SCF>:     TOTDOSEF    33.2293294859  TOTDOSEFX   33.2293294859

 <CHRDNS>:  TOTNOS       9.0000009453  DQ           0.0000009453
 <CHRDNS>:  TOTDOS      33.2293294859  TOTDOSX     33.2293294859


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000095 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434389 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887255 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0011  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807238 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.05
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0009  -0.0004  -0.00015  0.00000     0.00 cor    0.05
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0009  -0.0004  -0.00015  0.00000    -0.03 v+c    0.02
 E_band         3.49027942 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501925 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0008  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0008  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647048 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0011   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0011   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226745 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0001   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091190 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050035 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992210154749     
 <SCF>:   QEL    21.905342099958489     
 <SCF>:   QEL    22.998846620011033     
 <SCF>:   QEL    24.079077335543815     
 <SCF>:   QEL    13.000618933752497     
 <SCF>:   QEL    21.923123057116559     
 <SCF>:   QEL    23.015333704126498     
 <SCF>:   QEL    24.095974100127968     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  3.2044D-07     B =  1.7566D-07
     rms-error for type  2:  V =  3.2449D-07     B =  6.9689D-07
     rms-error for type  3:  V =  9.2486D-07     B =  1.2514D-06
     rms-error for type  4:  V =  7.3495D-07     B =  3.8855D-06
     rms-error for type  5:  V =  5.3296D-07     B =  1.9889D-07
     rms-error for type  6:  V =  4.2892D-07     B =  1.9961D-06
     rms-error for type  7:  V =  4.0392D-07     B =  2.2702D-06
     rms-error for type  8:  V =  2.0973D-07     B =  1.4749D-06
     iter.  96     average:  V =  9.2486D-07     B =  3.8855D-06

     execution time for last iteration        11.079 sec


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


 *******************************************************************************
  96 ERR 0.925E-06 0.389E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059921     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302129      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302125       345272.576     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482972       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482968        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563626        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563623         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796783         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128974     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128975      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244952      -154129.517    -0.999
   2   2s1/2  1/2  -1   2     -38.14244924       154129.519     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524055       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524048        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823781       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524041         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823789        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27524033        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812972       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812892        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561247        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561221         -989.624    -0.333
   2   3p1/2 -1/2   1   5      -1.69375928        -5191.306     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.598     0.333
   2   3p1/2  1/2   1   2      -1.69375954         5191.333    -0.333
   2   3p3/2  3/2  -2   2      -1.64561170         2968.833     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    -392.03894664     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894663      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444539      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444349       180157.970     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849036       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848986       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11878094       -53013.400     0.332
   3   2p3/2  1/2  -2   7     -35.59848937        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.11878143        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.59848887        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020549       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020058        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225496        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225337        -1200.425    -0.333
   3   3p1/2 -1/2   1   5      -2.08371894        -6325.115     0.333
   3   3p3/2  1/2  -2   2      -2.02225177         1200.267     0.333
   3   3p1/2  1/2   1   2      -2.08372054         6325.273    -0.333
   3   3p3/2  3/2  -2   2      -2.02225017         3601.037     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    -430.20889207     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889199      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393845      -209109.463    -0.998
   4   2s1/2  1/2  -1   2     -48.05392486       209109.539     0.998
                                                      0.076    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858907       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858552       -11729.041    -0.333
   4   2p1/2 -1/2   1   5     -40.74217674       -61883.106     0.332
   4   2p3/2  1/2  -2   7     -40.10858197        11728.711     0.333
   4   2p1/2  1/2   1   2     -40.74218021        61883.424    -0.332
   4   2p3/2  3/2  -2   2     -40.10857842        35186.634     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310109       -29943.408    -1.000
   4   3s1/2  1/2  -1   3      -4.49306921        29943.375     1.000
                                                     -0.033     0.000

   4   3p3/2 -3/2  -2  14      -2.38591140        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590107        -1428.940    -0.333
   4   3p1/2 -1/2   1   5      -2.46261997        -7563.432     0.333
   4   3p3/2  1/2  -2   3      -2.38589075         1427.966     0.334
   4   3p1/2  1/2   1   3      -2.46263034         7564.413    -0.333
   4   3p3/2  3/2  -2   3      -2.38588043         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.045
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277778      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277782       345274.061     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206154       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206159        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293982        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293984        -1182.031    -0.333
   5   2p1/2 -1/2   1   6      -4.00528396        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293986         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528395         6008.912    -0.333
   5   2p3/2  3/2  -2   1      -3.97293988         3546.099     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    -355.64118941     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118940      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322512      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322506       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592467       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592465        -8615.357    -0.333
   6   2p1/2 -1/2   1   6     -31.70891744       -45067.386     0.332
   6   2p3/2  1/2  -2   2     -31.28592463         8615.355     0.333
   6   2p1/2  1/2   1   2     -31.70891746        45067.388    -0.332
   6   2p3/2  3/2  -2   1     -31.28592461        25846.067     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626822       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626798        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300086        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300078         -990.728    -0.333
   6   3p1/2 -1/2   1   5      -1.70121599        -5197.005     0.333
   6   3p3/2  1/2  -2   6      -1.65300069          990.719     0.333
   6   3p1/2  1/2   1   2      -1.70121608         5197.014    -0.333
   6   3p3/2  3/2  -2   2      -1.65300060         2972.170     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    -392.04853865     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853864      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430040      -180158.025    -0.998
   7   2s1/2  1/2  -1   2     -43.00430324       180158.009     0.998
                                                     -0.016     0.000

   7   2p3/2 -3/2  -2   9     -35.60831294       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831368       -10091.968    -0.333
   7   2p1/2 -1/2   1   5     -36.12860470       -53013.353     0.332
   7   2p3/2  1/2  -2   6     -35.60831442        10092.040     0.333
   7   2p1/2  1/2   1   2     -36.12860398        53013.283    -0.332
   7   2p3/2  3/2  -2   2     -35.60831516        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829802       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830537        25406.501     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982182        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982421        -1201.125    -0.333
   7   3p1/2 -1/2   1   5      -2.09134887        -6329.889     0.333
   7   3p3/2  1/2  -2   3      -2.02982660         1201.361     0.333
   7   3p1/2  1/2   1   3      -2.09134647         6329.651    -0.333
   7   3p3/2  3/2  -2   3      -2.02982899         3603.729     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          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    -430.21523539     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523546      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991341      -209110.054    -0.998
   8   2s1/2  1/2  -1   2     -48.05992784       209109.973     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11459139       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459516       -11728.742    -0.333
   8   2p1/2 -1/2   1   5     -40.74819621       -61883.653     0.332
   8   2p3/2  1/2  -2   7     -40.11459892        11729.093     0.333
   8   2p1/2  1/2   1   2     -40.74819253        61883.316    -0.332
   8   2p3/2  3/2  -2   2     -40.11460269        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833287       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836676        29949.356     1.000
                                                      0.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084603        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085701        -1428.460    -0.334
   8   3p1/2 -1/2   1   5      -2.46763148        -7567.107     0.333
   8   3p3/2  1/2  -2   3      -2.39086799         1429.496     0.333
   8   3p1/2  1/2   1   3      -2.46762045         7566.064    -0.333
   8   3p3/2  3/2  -2   3      -2.39087898         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757907
                  INT       -0.0317757907     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001469
                  INT       -0.0000001469     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000056
                  INT        0.0000000056     RAT   0.9999999967
 IT   2  charge   DNS       -0.0358683845
                  INT       -0.0358683845     RAT   1.0000000000
 IT   2  spin     DNS        0.0000003231
                  INT        0.0000003231     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001556
                  INT       -0.0000001556     RAT   0.9999999999
 IT   3  charge   DNS       -0.0139136986
                  INT       -0.0139136986     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000054003
                  INT       -0.0000054003     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001600
                  INT        0.0000001600     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049734
                  INT        0.0064049734     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000124311
                  INT       -0.0000124311     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000562
                  INT        0.0000000562     RAT   0.9999999996
 IT   5  charge   DNS       -0.0322304805
                  INT       -0.0322304805     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001004
                  INT       -0.0000001004     RAT   1.0000000001
 IT   5  orbital  DNS        0.0000000011
                  INT        0.0000000011     RAT   0.9999999494
 IT   6  charge   DNS       -0.0443876128
                  INT       -0.0443876128     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010548
                  INT       -0.0000010548     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001102
                  INT        0.0000001102     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583501
                  INT       -0.0304583501     RAT   1.0000000000
 IT   7  spin     DNS        0.0000036472
                  INT        0.0000036472     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001957
                  INT       -0.0000001957     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206428
                  INT       -0.0100206428     RAT   1.0000000000
 IT   8  spin     DNS        0.0000145502
                  INT        0.0000145502     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003974
                  INT       -0.0000003974     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001048
 <SCF>:     TOTDOSEF    33.2293377230  TOTDOSEFX   33.2293377230

 <CHRDNS>:  TOTNOS       9.0000001048  DQ           0.0000001048
 <CHRDNS>:  TOTDOS      33.2293377230  TOTDOSX     33.2293377230


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000010 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434388 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0010  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807236 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0009  -0.0004  -0.00015  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0009  -0.0004  -0.00015  0.00000    -0.03 v+c    0.02
 E_band         3.49027943 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501924 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0008  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0008  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647047 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0010   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0011   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226741 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0000   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091188 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992219518791     
 <SCF>:   QEL    21.905342093226395     
 <SCF>:   QEL    22.998846608977708     
 <SCF>:   QEL    24.079077382873411     
 <SCF>:   QEL    13.000618934225763     
 <SCF>:   QEL    21.923123056393756     
 <SCF>:   QEL    23.015333662209599     
 <SCF>:   QEL    24.095974099535475     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.6922D-07     B =  1.5670D-07
     rms-error for type  2:  V =  5.1678D-07     B =  7.4770D-07
     rms-error for type  3:  V =  7.1714D-07     B =  1.4034D-06
     rms-error for type  4:  V =  3.1323D-07     B =  3.8049D-06
     rms-error for type  5:  V =  7.0313D-07     B =  1.8611D-07
     rms-error for type  6:  V =  3.0636D-07     B =  1.9598D-06
     rms-error for type  7:  V =  6.0308D-08     B =  2.1096D-06
     rms-error for type  8:  V =  1.3569D-07     B =  1.5408D-06
     iter.  97     average:  V =  7.1714D-07     B =  3.8049D-06

     execution time for last iteration        11.165 sec


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


 *******************************************************************************
  97 ERR 0.717E-06 0.380E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302125      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302121       345272.576     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482974       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482970        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563628        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563627        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796784        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563625         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796785         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563624         3544.822     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    -355.63128955     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128956      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244945      -154129.517    -0.999
   2   2s1/2  1/2  -1   2     -38.14244916       154129.519     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524047       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524040        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823773       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524032         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823780        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27524025        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812974       -21231.837    -1.000
   2   3s1/2  1/2  -1   2      -3.37812892        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561249        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561223         -989.625    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.305     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.597     0.333
   2   3p1/2  1/2   1   2      -1.69375955         5191.333    -0.333
   2   3p3/2  3/2  -2   2      -1.64561170         2968.833     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    -392.03894642     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894641      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444527      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444340       180157.969     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849023       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848974       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11878083       -53013.400     0.332
   3   2p3/2  1/2  -2   7     -35.59848925        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.11878131        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.59848876        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020547       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020062        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225494        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225336        -1200.424    -0.333
   3   3p1/2 -1/2   1   5      -2.08371896        -6325.116     0.333
   3   3p3/2  1/2  -2   2      -2.02225178         1200.268     0.333
   3   3p1/2  1/2   1   2      -2.08372054         6325.272    -0.333
   3   3p3/2  3/2  -2   2      -2.02225020         3601.037     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    -430.20889161     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889153      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393812      -209109.463    -0.998
   4   2s1/2  1/2  -1   2     -48.05392477       209109.537     0.998
                                                      0.074    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858874       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858525       -11729.038    -0.333
   4   2p1/2 -1/2   1   5     -40.74217653       -61883.109     0.332
   4   2p3/2  1/2  -2   7     -40.10858176        11728.714     0.333
   4   2p1/2  1/2   1   2     -40.74217994        61883.421    -0.332
   4   2p3/2  3/2  -2   2     -40.10857828        35186.634     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310081       -29943.407    -1.000
   4   3s1/2  1/2  -1   3      -4.49306950        29943.375     1.000
                                                     -0.033     0.000

   4   3p3/2 -3/2  -2  14      -2.38591112        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590098        -1428.931    -0.333
   4   3p1/2 -1/2   1   5      -2.46262007        -7563.441     0.333
   4   3p3/2  1/2  -2   3      -2.38589085         1427.975     0.334
   4   3p1/2  1/2   1   3      -2.46263025         7564.404    -0.333
   4   3p3/2  3/2  -2   3      -2.38588071         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.044
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277772      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277776       345274.061     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206154       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206158        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293982        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293984        -1182.031    -0.333
   5   2p1/2 -1/2   1   6      -4.00528396        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293985         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528394         6008.912    -0.333
   5   2p3/2  3/2  -2   1      -3.97293987         3546.099     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    -355.64118920     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118918      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322504      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322498       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592458       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592456        -8615.356    -0.333
   6   2p1/2 -1/2   1   6     -31.70891735       -45067.386     0.332
   6   2p3/2  1/2  -2   2     -31.28592454         8615.355     0.333
   6   2p1/2  1/2   1   2     -31.70891737        45067.388    -0.332
   6   2p3/2  3/2  -2   1     -31.28592453        25846.067     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626821       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626800        21246.357     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300086        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300078         -990.727    -0.333
   6   3p1/2 -1/2   1   5      -1.70121600        -5197.005     0.333
   6   3p3/2  1/2  -2   6      -1.65300070          990.719     0.333
   6   3p1/2  1/2   1   2      -1.70121608         5197.013    -0.333
   6   3p3/2  3/2  -2   2      -1.65300062         2972.170     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    -392.04853840     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853839      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430036      -180158.025    -0.998
   7   2s1/2  1/2  -1   2     -43.00430309       180158.009     0.998
                                                     -0.015     0.000

   7   2p3/2 -3/2  -2   9     -35.60831286       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831358       -10091.969    -0.333
   7   2p1/2 -1/2   1   5     -36.12860457       -53013.351     0.332
   7   2p3/2  1/2  -2   6     -35.60831429        10092.039     0.333
   7   2p1/2  1/2   1   2     -36.12860387        53013.285    -0.332
   7   2p3/2  3/2  -2   2     -35.60831500        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829818       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830522        25406.501     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982197        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982426        -1201.129    -0.333
   7   3p1/2 -1/2   1   5      -2.09134883        -6329.884     0.333
   7   3p3/2  1/2  -2   3      -2.02982656         1201.356     0.333
   7   3p1/2  1/2   1   2      -2.09134653         6329.656    -0.333
   7   3p3/2  3/2  -2   3      -2.02982885         3603.729     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523490     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523498      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991319      -209110.053    -0.998
   8   2s1/2  1/2  -1   2     -48.05992764       209109.973     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11459113       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459491       -11728.742    -0.333
   8   2p1/2 -1/2   1   5     -40.74819597       -61883.653     0.332
   8   2p3/2  1/2  -2   7     -40.11459868        11729.093     0.333
   8   2p1/2  1/2   1   2     -40.74819228        61883.315    -0.332
   8   2p3/2  3/2  -2   2     -40.11460246        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833285       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836679        29949.356     1.000
                                                      0.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084601        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085701        -1428.460    -0.334
   8   3p1/2 -1/2   1   5      -2.46763149        -7567.108     0.333
   8   3p3/2  1/2  -2   3      -2.39086800         1429.496     0.333
   8   3p1/2  1/2   1   3      -2.46762044         7566.063    -0.333
   8   3p3/2  3/2  -2   3      -2.39087900         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757911
                  INT       -0.0317757911     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001488
                  INT       -0.0000001488     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000055
                  INT        0.0000000055     RAT   1.0000000005
 IT   2  charge   DNS       -0.0358683805
                  INT       -0.0358683805     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002990
                  INT        0.0000002990     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001556
                  INT       -0.0000001556     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139136965
                  INT       -0.0139136965     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000053682
                  INT       -0.0000053682     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001573
                  INT        0.0000001573     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049727
                  INT        0.0064049727     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000122923
                  INT       -0.0000122923     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000558
                  INT        0.0000000558     RAT   0.9999999992
 IT   5  charge   DNS       -0.0322304806
                  INT       -0.0322304806     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001024
                  INT       -0.0000001024     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000011
                  INT        0.0000000011     RAT   0.9999999779
 IT   6  charge   DNS       -0.0443876117
                  INT       -0.0443876117     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010524
                  INT       -0.0000010524     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001071
                  INT        0.0000001071     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583493
                  INT       -0.0304583493     RAT   1.0000000000
 IT   7  spin     DNS        0.0000035321
                  INT        0.0000035321     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001918
                  INT       -0.0000001918     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206435
                  INT       -0.0100206435     RAT   1.0000000000
 IT   8  spin     DNS        0.0000144659
                  INT        0.0000144659     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003960
                  INT       -0.0000003960     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002679
 <SCF>:     TOTDOSEF    33.2293366528  TOTDOSEFX   33.2293366528

 <CHRDNS>:  TOTNOS       9.0000002679  DQ           0.0000002679
 <CHRDNS>:  TOTDOS      33.2293366528  TOTDOSX     33.2293366528


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000027 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434386 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0012  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887252 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0010  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0011  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0009  -0.0004  -0.00015  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0009  -0.0004  -0.00015  0.00000    -0.03 v+c    0.02
 E_band         3.49027939 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0007  -0.0000  -0.00004  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0008  -0.0000  -0.00004  0.00000     0.00 v+c    0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0010   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0011   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226739 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0000   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091184 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050026 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992220785427     
 <SCF>:   QEL    21.905342113875612     
 <SCF>:   QEL    22.998846618401473     
 <SCF>:   QEL    24.079077370972062     
 <SCF>:   QEL    13.000618898836521     
 <SCF>:   QEL    21.923123054195088     
 <SCF>:   QEL    23.015333685905365     
 <SCF>:   QEL    24.095974088227269     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.8929D-07     B =  1.3785D-07
     rms-error for type  2:  V =  2.6907D-07     B =  7.2073D-07
     rms-error for type  3:  V =  8.4906D-07     B =  1.4898D-06
     rms-error for type  4:  V =  5.0130D-07     B =  3.7123D-06
     rms-error for type  5:  V =  3.4003D-07     B =  1.6527D-07
     rms-error for type  6:  V =  2.5361D-07     B =  1.7715D-06
     rms-error for type  7:  V =  4.2129D-07     B =  1.9319D-06
     rms-error for type  8:  V =  1.8444D-07     B =  1.5555D-06
     iter.  98     average:  V =  8.4906D-07     B =  3.7123D-06

     execution time for last iteration        11.079 sec


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


 *******************************************************************************
  98 ERR 0.849E-06 0.371E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302116      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302112       345272.575     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482978       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482974        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563632        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563630        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796787        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563629         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796789         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563627         3544.822     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    -355.63128917     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128918      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244927      -154129.517    -0.999
   2   2s1/2  1/2  -1   2     -38.14244899       154129.518     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524027       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524020        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823753       -45067.793     0.332
   2   2p3/2  1/2  -2   2     -31.27524012         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823760        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27524005        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812974       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812893        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561249        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561223         -989.625    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.306     0.333
   2   3p3/2  1/2  -2   2      -1.64561197          989.597     0.333
   2   3p1/2  1/2   1   2      -1.69375955         5191.333    -0.333
   2   3p3/2  3/2  -2   2      -1.64561171         2968.833     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    -392.03894605     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894605      2023733.407     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444511      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444320       180157.969     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849005       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848954       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11878061       -53013.400     0.332
   3   2p3/2  1/2  -2   7     -35.59848904        10091.998     0.333
   3   2p1/2  1/2   1   2     -36.11878110        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.59848854        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020553       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020057        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225500        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225339        -1200.426    -0.333
   3   3p1/2 -1/2   1   5      -2.08371895        -6325.114     0.333
   3   3p3/2  1/2  -2   2      -2.02225177         1200.266     0.333
   3   3p1/2  1/2   1   2      -2.08372057         6325.274    -0.333
   3   3p3/2  3/2  -2   2      -2.02225016         3601.037     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    -430.20889076     -2312160.329    -0.990
   4   1s1/2  1/2  -1   1    -430.20889069      2312160.331     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393746      -209109.463    -0.998
   4   2s1/2  1/2  -1   2     -48.05392461       209109.535     0.998
                                                      0.072    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858807       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858472       -11729.032    -0.333
   4   2p1/2 -1/2   1   5     -40.74217612       -61883.114     0.332
   4   2p3/2  1/2  -2   3     -40.10858136        11728.719     0.333
   4   2p1/2  1/2   1   2     -40.74217940        61883.414    -0.332
   4   2p3/2  3/2  -2   2     -40.10857800        35186.633     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49310023       -29943.406    -1.000
   4   3s1/2  1/2  -1   3      -4.49307007        29943.375     1.000
                                                     -0.031     0.000

   4   3p3/2 -3/2  -2  14      -2.38591057        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590080        -1428.913    -0.333
   4   3p1/2 -1/2   1   5      -2.46262025        -7563.458     0.333
   4   3p3/2  1/2  -2   3      -2.38589103         1427.992     0.334
   4   3p1/2  1/2   1   3      -2.46263007         7564.387    -0.333
   4   3p3/2  3/2  -2   3      -2.38588126         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.042
                                      (S)             0.042
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277758      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277762       345274.061     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206157        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.031    -0.333
   5   2p1/2 -1/2   1   6      -4.00528394        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293984         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.912    -0.333
   5   2p3/2  3/2  -2   1      -3.97293985         3546.099     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    -355.64118876     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118874      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322485      -154129.079    -0.999
   6   2s1/2  1/2  -1   1     -38.15322483       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592436       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592435        -8615.356    -0.333
   6   2p1/2 -1/2   1   6     -31.70891715       -45067.386     0.332
   6   2p3/2  1/2  -2   2     -31.28592435         8615.355     0.333
   6   2p1/2  1/2   1   2     -31.70891716        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592434        25846.067     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626815       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626806        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300080        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300076         -990.725    -0.333
   6   3p1/2 -1/2   1   5      -1.70121602        -5197.007     0.333
   6   3p3/2  1/2  -2   7      -1.65300072          990.721     0.333
   6   3p1/2  1/2   1   2      -1.70121606         5197.011    -0.333
   6   3p3/2  3/2  -2   2      -1.65300069         2972.170     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    -392.04853795     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853795      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430025      -180158.023    -0.998
   7   2s1/2  1/2  -1   2     -43.00430279       180158.009     0.998
                                                     -0.014     0.000

   7   2p3/2 -3/2  -2   9     -35.60831270       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831337       -10091.972    -0.333
   7   2p1/2 -1/2   1   5     -36.12860431       -53013.349     0.332
   7   2p3/2  1/2  -2   7     -35.60831403        10092.036     0.333
   7   2p1/2  1/2   1   2     -36.12860366        53013.287    -0.332
   7   2p3/2  3/2  -2   2     -35.60831469        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829842       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830498        25406.501     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982221        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982435        -1201.137    -0.333
   7   3p1/2 -1/2   1   5      -2.09134875        -6329.876     0.333
   7   3p3/2  1/2  -2   2      -2.02982648         1201.348     0.333
   7   3p1/2  1/2   1   2      -2.09134661         6329.664    -0.333
   7   3p3/2  3/2  -2   2      -2.02982861         3603.728     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523400     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523408      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991279      -209110.052    -0.998
   8   2s1/2  1/2  -1   2     -48.05992721       209109.972     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11459067       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459443       -11728.742    -0.333
   8   2p1/2 -1/2   1   5     -40.74819548       -61883.652     0.332
   8   2p3/2  1/2  -2   7     -40.11459820        11729.093     0.333
   8   2p1/2  1/2   1   2     -40.74819180        61883.315    -0.332
   8   2p3/2  3/2  -2   2     -40.11460197        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833289       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836674        29949.356     1.000
                                                      0.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084606        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085702        -1428.461    -0.334
   8   3p1/2 -1/2   1   5      -2.46763148        -7567.106     0.333
   8   3p3/2  1/2  -2   3      -2.39086799         1429.495     0.333
   8   3p1/2  1/2   1   3      -2.46762046         7566.065    -0.333
   8   3p3/2  3/2  -2   3      -2.39087896         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757912
                  INT       -0.0317757912     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001520
                  INT       -0.0000001520     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000054
                  INT        0.0000000054     RAT   0.9999999875
 IT   2  charge   DNS       -0.0358683797
                  INT       -0.0358683797     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002815
                  INT        0.0000002815     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001557
                  INT       -0.0000001557     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136959
                  INT       -0.0139136959     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000053433
                  INT       -0.0000053433     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001552
                  INT        0.0000001552     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049731
                  INT        0.0064049731     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000120075
                  INT       -0.0000120075     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000559
                  INT        0.0000000559     RAT   1.0000000016
 IT   5  charge   DNS       -0.0322304804
                  INT       -0.0322304804     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001050
                  INT       -0.0000001050     RAT   0.9999999998
 IT   5  orbital  DNS        0.0000000009
                  INT        0.0000000009     RAT   0.9999999802
 IT   6  charge   DNS       -0.0443876118
                  INT       -0.0443876118     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010430
                  INT       -0.0000010430     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001016
                  INT        0.0000001016     RAT   1.0000000003
 IT   7  charge   DNS       -0.0304583496
                  INT       -0.0304583496     RAT   1.0000000000
 IT   7  spin     DNS        0.0000033324
                  INT        0.0000033324     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001845
                  INT       -0.0000001845     RAT   1.0000000003
 IT   8  charge   DNS       -0.0100206430
                  INT       -0.0100206430     RAT   1.0000000000
 IT   8  spin     DNS        0.0000142704
                  INT        0.0000142704     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003919
                  INT       -0.0000003919     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002964
 <SCF>:     TOTDOSEF    33.2293368472  TOTDOSEFX   33.2293368472

 <CHRDNS>:  TOTNOS       9.0000002964  DQ           0.0000002964
 <CHRDNS>:  TOTDOS      33.2293368472  TOTDOSX     33.2293368472


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000030 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69801065


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434385 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0011  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887250 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0010  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0010  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807231 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0009  -0.0004  -0.00014  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0009  -0.0004  -0.00014  0.00000    -0.03 v+c    0.02
 E_band         3.49027935 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501917 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0007   0.0000  -0.00003  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0008  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647040 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0010   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0010   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226734 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061    0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0000   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091180 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050020 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992257484329     
 <SCF>:   QEL    21.905342131220980     
 <SCF>:   QEL    22.998846638076149     
 <SCF>:   QEL    24.079077370442462     
 <SCF>:   QEL    13.000618843876339     
 <SCF>:   QEL    21.923123037369329     
 <SCF>:   QEL    23.015333667547466     
 <SCF>:   QEL    24.095974089314900     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.4032D-07     B =  1.2488D-07
     rms-error for type  2:  V =  2.1080D-07     B =  5.1438D-07
     rms-error for type  3:  V =  8.9999D-07     B =  1.4254D-06
     rms-error for type  4:  V =  8.1446D-07     B =  3.5588D-06
     rms-error for type  5:  V =  1.1898D-07     B =  1.2764D-07
     rms-error for type  6:  V =  1.5670D-07     B =  1.2043D-06
     rms-error for type  7:  V =  4.7161D-07     B =  1.6763D-06
     rms-error for type  8:  V =  1.7857D-07     B =  1.4762D-06
     iter.  99     average:  V =  8.9999D-07     B =  3.5588D-06

     execution time for last iteration        11.084 sec


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


 *******************************************************************************
  99 ERR 0.900E-06 0.356E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208890     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742177
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748193
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302109      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302104       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482981       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482976        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563634        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563633        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796790        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563631         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796791         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563629         3544.822     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    -355.63128892     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128892      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244912      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.14244883       154129.518     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524011       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524003        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823736       -45067.793     0.332
   2   2p3/2  1/2  -2   2     -31.27523996         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823743        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27523988        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812973       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812891        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561249        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561222         -989.625    -0.333
   2   3p1/2 -1/2   1   5      -1.69375928        -5191.305     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.597     0.333
   2   3p1/2  1/2   1   2      -1.69375954         5191.333    -0.333
   2   3p3/2  3/2  -2   2      -1.64561169         2968.833     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    -392.03894599     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894598      2023733.407     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444508      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444315       180157.969     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849001       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848950       -10092.048    -0.333
   3   2p1/2 -1/2   1   5     -36.11878056       -53013.399     0.332
   3   2p3/2  1/2  -2   7     -35.59848899        10091.998     0.333
   3   2p1/2  1/2   1   2     -36.11878106        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.59848849        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020556       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020056        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225504        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225340        -1200.427    -0.333
   3   3p1/2 -1/2   1   5      -2.08371895        -6325.113     0.333
   3   3p3/2  1/2  -2   2      -2.02225177         1200.265     0.333
   3   3p1/2  1/2   1   2      -2.08372058         6325.275    -0.333
   3   3p3/2  3/2  -2   2      -2.02225014         3601.037     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    -430.20889035     -2312160.329    -0.990
   4   1s1/2  1/2  -1   1    -430.20889028      2312160.331     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393688      -209109.465    -0.998
   4   2s1/2  1/2  -1   2     -48.05392471       209109.532     0.998
                                                      0.068    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858754       -35186.621    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858436       -11729.024    -0.333
   4   2p1/2 -1/2   1   5     -40.74217594       -61883.122     0.332
   4   2p3/2  1/2  -2   3     -40.10858118        11728.728     0.333
   4   2p1/2  1/2   1   2     -40.74217904        61883.406    -0.332
   4   2p3/2  3/2  -2   2     -40.10857801        35186.633     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309942       -29943.405    -1.000
   4   3s1/2  1/2  -1   3      -4.49307087        29943.376     1.000
                                                     -0.029     0.000

   4   3p3/2 -3/2  -2  14      -2.38590979        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590054        -1428.889    -0.333
   4   3p1/2 -1/2   1   5      -2.46262051        -7563.483     0.333
   4   3p3/2  1/2  -2   3      -2.38589128         1428.017     0.334
   4   3p1/2  1/2   1   3      -2.46262980         7564.362    -0.333
   4   3p3/2  3/2  -2   3      -2.38588203         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277747      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277751       345274.061     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76206151       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293979        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293980        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293981         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528390         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118849     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118847      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322469      -154129.079    -0.999
   6   2s1/2  1/2  -1   1     -38.15322472       154129.079     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592419       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592419        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891700       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592420         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891700        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592420        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626808       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626811        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300072        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300073         -990.723    -0.333
   6   3p1/2 -1/2   1   5      -1.70121603        -5197.009     0.333
   6   3p3/2  1/2  -2   2      -1.65300073          990.723     0.333
   6   3p1/2  1/2   1   2      -1.70121603         5197.009    -0.333
   6   3p3/2  3/2  -2   1      -1.65300074         2972.170     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    -392.04853777     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853776      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430029      -180158.022    -0.998
   7   2s1/2  1/2  -1   2     -43.00430255       180158.010     0.998
                                                     -0.013     0.000

   7   2p3/2 -3/2  -2   9     -35.60831270       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831329       -10091.975    -0.333
   7   2p1/2 -1/2   1   5     -36.12860416       -53013.345     0.332
   7   2p3/2  1/2  -2   7     -35.60831388        10092.033     0.333
   7   2p1/2  1/2   1   2     -36.12860358        53013.290    -0.332
   7   2p3/2  3/2  -2   2     -35.60831448        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829878       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830462        25406.500     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982256        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982446        -1201.149    -0.333
   7   3p1/2 -1/2   1   5      -2.09134863        -6329.864     0.333
   7   3p3/2  1/2  -2   2      -2.02982636         1201.336     0.333
   7   3p1/2  1/2   1   2      -2.09134672         6329.676    -0.333
   7   3p3/2  3/2  -2   2      -2.02982826         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.009
                                      (S)            -0.009
  *********************************************************


          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    -430.21523357     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523365      2312161.430     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991258      -209110.051    -0.998
   8   2s1/2  1/2  -1   2     -48.05992697       209109.971     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11459043       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459418       -11728.742    -0.333
   8   2p1/2 -1/2   1   5     -40.74819522       -61883.651     0.332
   8   2p3/2  1/2  -2   7     -40.11459794        11729.092     0.333
   8   2p1/2  1/2   1   2     -40.74819155        61883.315    -0.332
   8   2p3/2  3/2  -2   2     -40.11460170        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833294       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836669        29949.356     1.000
                                                      0.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084611        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085704        -1428.462    -0.334
   8   3p1/2 -1/2   1   5      -2.46763146        -7567.105     0.333
   8   3p3/2  1/2  -2   3      -2.39086797         1429.493     0.333
   8   3p1/2  1/2   1   3      -2.46762047         7566.066    -0.333
   8   3p3/2  3/2  -2   3      -2.39087891         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.047
                                      (S)            -0.048
  *********************************************************


          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       -0.0317757906
                  INT       -0.0317757906     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001565
                  INT       -0.0000001565     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000052
                  INT        0.0000000052     RAT   0.9999999896
 IT   2  charge   DNS       -0.0358683840
                  INT       -0.0358683840     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002412
                  INT        0.0000002412     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001556
                  INT       -0.0000001556     RAT   0.9999999999
 IT   3  charge   DNS       -0.0139137000
                  INT       -0.0139137000     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000052878
                  INT       -0.0000052878     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001506
                  INT        0.0000001506     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049745
                  INT        0.0064049745     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000116052
                  INT       -0.0000116052     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000555
                  INT        0.0000000555     RAT   0.9999999991
 IT   5  charge   DNS       -0.0322304799
                  INT       -0.0322304799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001091
                  INT       -0.0000001091     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000000006
                  INT        0.0000000006     RAT   1.0000000473
 IT   6  charge   DNS       -0.0443876137
                  INT       -0.0443876137     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010340
                  INT       -0.0000010340     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000938
                  INT        0.0000000938     RAT   0.9999999999
 IT   7  charge   DNS       -0.0304583503
                  INT       -0.0304583503     RAT   1.0000000000
 IT   7  spin     DNS        0.0000030422
                  INT        0.0000030422     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001742
                  INT       -0.0000001742     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206407
                  INT       -0.0100206407     RAT   1.0000000000
 IT   8  spin     DNS        0.0000139972
                  INT        0.0000139972     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003862
                  INT       -0.0000003862     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000490
 <SCF>:     TOTDOSEF    33.2293393516  TOTDOSEFX   33.2293393516

 <CHRDNS>:  TOTNOS       9.0000000490  DQ           0.0000000490
 <CHRDNS>:  TOTDOS      33.2293393516  TOTDOSX     33.2293393516


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801065


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434386 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0011  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887251 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0010  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0010  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807229 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0008  -0.0004  -0.00013  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0008  -0.0004  -0.00013  0.00000    -0.02 v+c    0.02
 E_band         3.49027935 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501915 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0007   0.0000  -0.00003  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0007  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647038 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0010   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0010   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226733 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960    0.0000   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091179 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050018 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992315823115     
 <SCF>:   QEL    21.905342158641695     
 <SCF>:   QEL    22.998846587501927     
 <SCF>:   QEL    24.079077385891129     
 <SCF>:   QEL    13.000618797180749     
 <SCF>:   QEL    21.923123016322069     
 <SCF>:   QEL    23.015333661951022     
 <SCF>:   QEL    24.095974090176760     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  9.2400D-07     B =  1.1701D-07
     rms-error for type  2:  V =  2.7937D-07     B =  3.4995D-07
     rms-error for type  3:  V =  2.0939D-07     B =  1.4124D-06
     rms-error for type  4:  V =  8.2743D-07     B =  3.2806D-06
     rms-error for type  5:  V =  5.9292D-07     B =  9.6165D-08
     rms-error for type  6:  V =  7.6375D-08     B =  5.9717D-07
     rms-error for type  7:  V =  5.4268D-07     B =  1.2672D-06
     rms-error for type  8:  V =  2.4762D-07     B =  1.5043D-06
     iter. 100     average:  V =  9.2400D-07     B =  3.2806D-06

     execution time for last iteration        11.161 sec


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


 *******************************************************************************
 100 ERR 0.924E-06 0.328E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208890     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742177
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215233     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748193
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302104      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302100       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482982       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482977        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563635        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563634        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796790        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563632         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796792         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563630         3544.822     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    -355.63128878     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128879      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244905      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.14244876       154129.518     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524003       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523995        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823728       -45067.793     0.332
   2   2p3/2  1/2  -2   2     -31.27523988         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823735        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27523980        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812973       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812890        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561249        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561222         -989.625    -0.333
   2   3p1/2 -1/2   1   5      -1.69375927        -5191.305     0.333
   2   3p3/2  1/2  -2   2      -1.64561195          989.597     0.333
   2   3p1/2  1/2   1   2      -1.69375954         5191.333    -0.333
   2   3p3/2  3/2  -2   2      -1.64561168         2968.833     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    -392.03894592     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894591      2023733.407     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444504      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444311       180157.969     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59848996       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848945       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11878052       -53013.399     0.332
   3   2p3/2  1/2  -2   7     -35.59848895        10091.998     0.333
   3   2p1/2  1/2   1   2     -36.11878101        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.59848844        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020557       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020057        25395.417     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225504        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225341        -1200.426    -0.333
   3   3p1/2 -1/2   1   5      -2.08371895        -6325.113     0.333
   3   3p3/2  1/2  -2   2      -2.02225178         1200.266     0.333
   3   3p1/2  1/2   1   2      -2.08372059         6325.275    -0.333
   3   3p3/2  3/2  -2   2      -2.02225015         3601.037     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    -430.20889010     -2312160.329    -0.990
   4   1s1/2  1/2  -1   1    -430.20889004      2312160.331     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393652      -209109.466    -0.998
   4   2s1/2  1/2  -1   2     -48.05392480       209109.531     0.998
                                                      0.065    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858721       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858415       -11729.018    -0.333
   4   2p1/2 -1/2   1   5     -40.74217584       -61883.127     0.332
   4   2p3/2  1/2  -2   3     -40.10858109        11728.733     0.333
   4   2p1/2  1/2   1   2     -40.74217884        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.10857803        35186.633     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309891       -29943.404    -1.000
   4   3s1/2  1/2  -1   3      -4.49307138        29943.376     1.000
                                                     -0.028     0.000

   4   3p3/2 -3/2  -2  14      -2.38590929        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590037        -1428.873    -0.333
   4   3p1/2 -1/2   1   5      -2.46262068        -7563.499     0.333
   4   3p3/2  1/2  -2   3      -2.38589145         1428.032     0.334
   4   3p1/2  1/2   1   3      -2.46262963         7564.346    -0.333
   4   3p3/2  3/2  -2   3      -2.38588254         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277742      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277746       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206151       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293979        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293980        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528391        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293981         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528390         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293982         3546.099     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    -355.64118835     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118833      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322462      -154129.079    -0.999
   6   2s1/2  1/2  -1   1     -38.15322466       154129.079     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592411       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592412        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891693       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592413         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891693        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592414        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626805       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626814        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300069        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300072         -990.722    -0.333
   6   3p1/2 -1/2   1   5      -1.70121604        -5197.010     0.333
   6   3p3/2  1/2  -2   2      -1.65300074          990.724     0.333
   6   3p1/2  1/2   1   2      -1.70121602         5197.008    -0.333
   6   3p3/2  3/2  -2   2      -1.65300077         2972.170     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    -392.04853764     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853763      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430032      -180158.022    -0.998
   7   2s1/2  1/2  -1   2     -43.00430240       180158.010     0.998
                                                     -0.012     0.000

   7   2p3/2 -3/2  -2   9     -35.60831271       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831325       -10091.977    -0.333
   7   2p1/2 -1/2   1   5     -36.12860407       -53013.343     0.332
   7   2p3/2  1/2  -2   7     -35.60831379        10092.030     0.333
   7   2p1/2  1/2   1   2     -36.12860354        53013.292    -0.332
   7   2p3/2  3/2  -2   2     -35.60831433        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829902       -25406.496    -1.000
   7   3s1/2  1/2  -1   3      -3.94830439        25406.500     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982279        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982454        -1201.156    -0.333
   7   3p1/2 -1/2   1   5      -2.09134855        -6329.857     0.333
   7   3p3/2  1/2  -2   2      -2.02982629         1201.329     0.333
   7   3p1/2  1/2   1   2      -2.09134680         6329.683    -0.333
   7   3p3/2  3/2  -2   2      -2.02982803         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523331     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523338      2312161.430     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991246      -209110.051    -0.998
   8   2s1/2  1/2  -1   2     -48.05992682       209109.971     0.998
                                                     -0.080     0.000

   8   2p3/2 -3/2  -2   9     -40.11459028       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459404       -11728.743    -0.333
   8   2p1/2 -1/2   1   5     -40.74819507       -61883.651     0.332
   8   2p3/2  1/2  -2   7     -40.11459779        11729.092     0.333
   8   2p1/2  1/2   1   2     -40.74819140        61883.315    -0.332
   8   2p3/2  3/2  -2   2     -40.11460154        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833297       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836667        29949.356     1.000
                                                      0.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084614        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085705        -1428.463    -0.334
   8   3p1/2 -1/2   1   5      -2.46763145        -7567.104     0.333
   8   3p3/2  1/2  -2   3      -2.39086796         1429.492     0.333
   8   3p1/2  1/2   1   3      -2.46762048         7566.067    -0.333
   8   3p3/2  3/2  -2   3      -2.39087888         4286.937     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       -0.0317757908
                  INT       -0.0317757908     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001594
                  INT       -0.0000001594     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000051
                  INT        0.0000000051     RAT   0.9999999990
 IT   2  charge   DNS       -0.0358683830
                  INT       -0.0358683830     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002103
                  INT        0.0000002103     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001554
                  INT       -0.0000001554     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139136990
                  INT       -0.0139136990     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000052444
                  INT       -0.0000052444     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001472
                  INT        0.0000001472     RAT   1.0000000002
 IT   4  charge   DNS        0.0064049754
                  INT        0.0064049754     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000113448
                  INT       -0.0000113448     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000552
                  INT        0.0000000552     RAT   1.0000000005
 IT   5  charge   DNS       -0.0322304799
                  INT       -0.0322304799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001119
                  INT       -0.0000001119     RAT   0.9999999999
 IT   5  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   0.9999999612
 IT   6  charge   DNS       -0.0443876132
                  INT       -0.0443876132     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010295
                  INT       -0.0000010295     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000888
                  INT        0.0000000888     RAT   0.9999999997
 IT   7  charge   DNS       -0.0304583514
                  INT       -0.0304583514     RAT   1.0000000000
 IT   7  spin     DNS        0.0000028530
                  INT        0.0000028530     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001675
                  INT       -0.0000001675     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206414
                  INT       -0.0100206414     RAT   1.0000000000
 IT   8  spin     DNS        0.0000138203
                  INT        0.0000138203     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003827
                  INT       -0.0000003827     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000968
 <SCF>:     TOTDOSEF    33.2293390518  TOTDOSEFX   33.2293390518

 <CHRDNS>:  TOTNOS       9.0000000968  DQ           0.0000000968
 <CHRDNS>:  TOTDOS      33.2293390518  TOTDOSX     33.2293390518


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000010 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801065


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434385 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0011  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0011  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887249 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0010  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0010  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807228 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0008  -0.0004  -0.00013  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0008  -0.0004  -0.00013  0.00000    -0.02 v+c    0.01
 E_band         3.49027936 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501914 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0007   0.0000  -0.00003  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0007  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647037 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0009   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0010   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226729 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091177 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050016 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992326338808     
 <SCF>:   QEL    21.905342152840849     
 <SCF>:   QEL    22.998846593676529     
 <SCF>:   QEL    24.079077427460724     
 <SCF>:   QEL    13.000618790911028     
 <SCF>:   QEL    21.923123025900708     
 <SCF>:   QEL    23.015333614529791     
 <SCF>:   QEL    24.095974074261864     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  9.6188D-07     B =  1.1684D-07
     rms-error for type  2:  V =  1.8083D-07     B =  2.8897D-07
     rms-error for type  3:  V =  3.3987D-07     B =  1.4323D-06
     rms-error for type  4:  V =  5.8702D-07     B =  3.0884D-06
     rms-error for type  5:  V =  4.8910D-07     B =  8.8043D-08
     rms-error for type  6:  V =  2.7131D-07     B =  2.6752D-07
     rms-error for type  7:  V =  1.3354D-07     B =  9.9169D-07
     rms-error for type  8:  V =  3.1537D-07     B =  1.5597D-06
     iter. 101     average:  V =  9.6188D-07     B =  3.0884D-06

     execution time for last iteration        11.141 sec


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


 *******************************************************************************
 101 ERR 0.962E-06 0.309E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208890     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742177
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748193
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302101      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302096       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482980       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482975        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563634        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563632        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796789        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563630         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796790         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563628         3544.822     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    -355.63128883     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128883      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244904      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.14244875       154129.518     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524002       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523995        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823727       -45067.793     0.332
   2   2p3/2  1/2  -2   2     -31.27523987         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823735        45067.801    -0.332
   2   2p3/2  3/2  -2   1     -31.27523980        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812971       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812889        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561247        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561221         -989.625    -0.333
   2   3p1/2 -1/2   1   5      -1.69375927        -5191.305     0.333
   2   3p3/2  1/2  -2   2      -1.64561194          989.597     0.333
   2   3p1/2  1/2   1   2      -1.69375953         5191.333    -0.333
   2   3p3/2  3/2  -2   2      -1.64561168         2968.833     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    -392.03894604     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894603      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444511      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444312       180157.969     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849003       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848951       -10092.048    -0.333
   3   2p1/2 -1/2   1   5     -36.11878056       -53013.399     0.332
   3   2p3/2  1/2  -2   7     -35.59848899        10091.997     0.333
   3   2p1/2  1/2   1   2     -36.11878107        53013.448    -0.332
   3   2p3/2  3/2  -2   2     -35.59848847        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020564       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020049        25395.417     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225511        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225343        -1200.429    -0.333
   3   3p1/2 -1/2   1   5      -2.08371893        -6325.111     0.333
   3   3p3/2  1/2  -2   2      -2.02225175         1200.263     0.333
   3   3p1/2  1/2   1   2      -2.08372061         6325.277    -0.333
   3   3p3/2  3/2  -2   2      -2.02225007         3601.037     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    -430.20889028     -2312160.329    -0.990
   4   1s1/2  1/2  -1   1    -430.20889021      2312160.331     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393638      -209109.467    -0.998
   4   2s1/2  1/2  -1   2     -48.05392503       209109.530     0.998
                                                      0.063    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858713       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858416       -11729.014    -0.333
   4   2p1/2 -1/2   1   5     -40.74217595       -61883.132     0.332
   4   2p3/2  1/2  -2   3     -40.10858120        11728.738     0.333
   4   2p1/2  1/2   1   2     -40.74217885        61883.397    -0.332
   4   2p3/2  3/2  -2   2     -40.10857824        35186.633     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309847       -29943.404    -1.000
   4   3s1/2  1/2  -1   3      -4.49307182        29943.377     1.000
                                                     -0.027     0.000

   4   3p3/2 -3/2  -2  14      -2.38590886        -4285.361    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590023        -1428.860    -0.333
   4   3p1/2 -1/2   1   5      -2.46262081        -7563.512     0.333
   4   3p3/2  1/2  -2   3      -2.38589159         1428.046     0.334
   4   3p1/2  1/2   1   3      -2.46262949         7564.333    -0.333
   4   3p3/2  3/2  -2   3      -2.38588296         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.038
                                      (S)             0.038
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277741      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277744       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206150       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206153        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293979        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293980        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528391        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293981         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528390         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293982         3546.099     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    -355.64118841     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118839      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322461      -154129.079    -0.999
   6   2s1/2  1/2  -1   1     -38.15322468       154129.079     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592411       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592413        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891695       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592414         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891693        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592416        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626800       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626817        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300065        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300070         -990.721    -0.333
   6   3p1/2 -1/2   1   5      -1.70121604        -5197.012     0.333
   6   3p3/2  1/2  -2   7      -1.65300075          990.726     0.333
   6   3p1/2  1/2   1   2      -1.70121600         5197.007    -0.333
   6   3p3/2  3/2  -2   2      -1.65300079         2972.170     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    -392.04853775     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853774      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430041      -180158.022    -0.998
   7   2s1/2  1/2  -1   2     -43.00430237       180158.011     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -35.60831279       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831330       -10091.979    -0.333
   7   2p1/2 -1/2   1   5     -36.12860409       -53013.342     0.332
   7   2p3/2  1/2  -2   7     -35.60831382        10092.029     0.333
   7   2p1/2  1/2   1   2     -36.12860359        53013.294    -0.332
   7   2p3/2  3/2  -2   2     -35.60831433        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829917       -25406.497    -1.000
   7   3s1/2  1/2  -1   3      -3.94830423        25406.500     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982294        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982459        -1201.161    -0.333
   7   3p1/2 -1/2   1   5      -2.09134850        -6329.852     0.333
   7   3p3/2  1/2  -2   2      -2.02982623         1201.324     0.333
   7   3p1/2  1/2   1   2      -2.09134685         6329.688    -0.333
   7   3p3/2  3/2  -2   2      -2.02982788         3603.728     1.000
                                                      0.000    -0.000

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


          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    -430.21523349     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523356      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991256      -209110.051    -0.998
   8   2s1/2  1/2  -1   2     -48.05992683       209109.971     0.998
                                                     -0.079     0.000

   8   2p3/2 -3/2  -2   9     -40.11459038       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459411       -11728.744    -0.333
   8   2p1/2 -1/2   1   5     -40.74819512       -61883.650     0.332
   8   2p3/2  1/2  -2   7     -40.11459784        11729.091     0.333
   8   2p1/2  1/2   1   2     -40.74819147        61883.317    -0.332
   8   2p3/2  3/2  -2   2     -40.11460157        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833307       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836656        29949.356     1.000
                                                      0.035    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084624        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085708        -1428.467    -0.334
   8   3p1/2 -1/2   1   5      -2.46763141        -7567.100     0.333
   8   3p3/2  1/2  -2   3      -2.39086793         1429.489     0.333
   8   3p1/2  1/2   1   3      -2.46762052         7566.070    -0.333
   8   3p3/2  3/2  -2   3      -2.39087877         4286.937     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       -0.0317757900
                  INT       -0.0317757900     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001610
                  INT       -0.0000001610     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   0.9999999874
 IT   2  charge   DNS       -0.0358683878
                  INT       -0.0358683878     RAT   1.0000000000
 IT   2  spin     DNS        0.0000002034
                  INT        0.0000002034     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001551
                  INT       -0.0000001551     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137031
                  INT       -0.0139137031     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000052303
                  INT       -0.0000052303     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001464
                  INT        0.0000001464     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049765
                  INT        0.0064049765     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000111114
                  INT       -0.0000111114     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000554
                  INT        0.0000000554     RAT   1.0000000004
 IT   5  charge   DNS       -0.0322304795
                  INT       -0.0322304795     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001132
                  INT       -0.0000001132     RAT   0.9999999999
 IT   5  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   0.9999997782
 IT   6  charge   DNS       -0.0443876149
                  INT       -0.0443876149     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010241
                  INT       -0.0000010241     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000852
                  INT        0.0000000852     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583515
                  INT       -0.0304583515     RAT   1.0000000000
 IT   7  spin     DNS        0.0000027176
                  INT        0.0000027176     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001622
                  INT       -0.0000001622     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206393
                  INT       -0.0100206393     RAT   1.0000000000
 IT   8  spin     DNS        0.0000136378
                  INT        0.0000136378     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003782
                  INT       -0.0000003782     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998588
 <SCF>:     TOTDOSEF    33.2293410054  TOTDOSEFX   33.2293410054

 <CHRDNS>:  TOTNOS       8.9999998588  DQ          -0.0000001412
 <CHRDNS>:  TOTDOS      33.2293410054  TOTDOSX     33.2293410054


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

 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    0.69801065


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0001   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434386 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0010  -0.0000   0.00005 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0011  -0.0000   0.00005 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887250 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0009  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0010  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807227 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0007  -0.0004  -0.00012  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0007  -0.0004  -0.00012  0.00000    -0.02 v+c    0.01
 E_band         3.49027939 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501916 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0007   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0007  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647038 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0009   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0010   0.0001  -0.00003 -0.00000     0.01 v+c   -0.00
 E_band         2.82226732 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0005   0.00017 -0.00001     0.03 v+c   -0.02
 E_band         3.47091180 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050019 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992310671025     
 <SCF>:   QEL    21.905342150631231     
 <SCF>:   QEL    22.998846540824303     
 <SCF>:   QEL    24.079077455892740     
 <SCF>:   QEL    13.000618799344661     
 <SCF>:   QEL    21.923123021318499     
 <SCF>:   QEL    23.015333632951471     
 <SCF>:   QEL    24.095974097450732     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  7.9740D-07     B =  1.3109D-07
     rms-error for type  2:  V =  2.6345D-07     B =  1.9768D-07
     rms-error for type  3:  V =  8.4486D-07     B =  1.2569D-06
     rms-error for type  4:  V =  3.3498D-07     B =  2.9088D-06
     rms-error for type  5:  V =  5.3727D-07     B =  9.5057D-08
     rms-error for type  6:  V =  1.1946D-07     B =  6.2001D-08
     rms-error for type  7:  V =  1.9189D-07     B =  8.2730D-07
     rms-error for type  8:  V =  2.9320D-07     B =  1.5755D-06
     iter. 102     average:  V =  8.4486D-07     B =  2.9088D-06

     execution time for last iteration        11.083 sec


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


 *******************************************************************************
 102 ERR 0.845E-06 0.291E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208890     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742177
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641188     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748193
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302097      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302093       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482978       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482973        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563632        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563630        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796787        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563628         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796789         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563626         3544.822     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    -355.63128887     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128887      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244904      -154129.516    -0.999
   2   2s1/2  1/2  -1   2     -38.14244876       154129.518     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524002       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523995        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823728       -45067.793     0.332
   2   2p3/2  1/2  -2   2     -31.27523988         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823735        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27523981        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812969       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812890        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561245        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561220         -989.624    -0.333
   2   3p1/2 -1/2   1   5      -1.69375927        -5191.306     0.333
   2   3p3/2  1/2  -2   2      -1.64561194          989.598     0.333
   2   3p1/2  1/2   1   2      -1.69375952         5191.332    -0.333
   2   3p3/2  3/2  -2   2      -1.64561169         2968.833     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    -392.03894609     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894608      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444515      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444309       180157.969     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849007       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848953       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.11878056       -53013.398     0.332
   3   2p3/2  1/2  -2   7     -35.59848899        10091.997     0.333
   3   2p1/2  1/2   1   2     -36.11878109        53013.449    -0.332
   3   2p3/2  3/2  -2   2     -35.59848845        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020572       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020040        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225519        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225346        -1200.432    -0.333
   3   3p1/2 -1/2   1   5      -2.08371890        -6325.108     0.333
   3   3p3/2  1/2  -2   2      -2.02225172         1200.260     0.333
   3   3p1/2  1/2   1   2      -2.08372064         6325.280    -0.333
   3   3p3/2  3/2  -2   2      -2.02224999         3601.037     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    -430.20889037     -2312160.329    -0.990
   4   1s1/2  1/2  -1   1    -430.20889031      2312160.331     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393618      -209109.468    -0.998
   4   2s1/2  1/2  -1   2     -48.05392528       209109.529     0.998
                                                      0.061    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858699       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858414       -11729.008    -0.333
   4   2p1/2 -1/2   1   5     -40.74217604       -61883.137     0.332
   4   2p3/2  1/2  -2   3     -40.10858129        11728.743     0.333
   4   2p1/2  1/2   1   2     -40.74217882        61883.392    -0.332
   4   2p3/2  3/2  -2   2     -40.10857844        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309795       -29943.403    -1.000
   4   3s1/2  1/2  -1   3      -4.49307233        29943.377     1.000
                                                     -0.026     0.000

   4   3p3/2 -3/2  -2  14      -2.38590837        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38590006        -1428.844    -0.333
   4   3p1/2 -1/2   1   5      -2.46262098        -7563.528     0.333
   4   3p3/2  1/2  -2   3      -2.38589176         1428.061     0.333
   4   3p1/2  1/2   1   3      -2.46262932         7564.317    -0.333
   4   3p3/2  3/2  -2   3      -2.38588346         4285.354     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.036
                                      (S)             0.036
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277742      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277744       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206152       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293980        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528391         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118845     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118843      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322461      -154129.079    -0.999
   6   2s1/2  1/2  -1   1     -38.15322470       154129.079     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592412       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592414        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891696       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592416         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891694        45067.385    -0.332
   6   2p3/2  3/2  -2   1     -31.28592418        25846.066     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626796       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626821        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300061        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300069         -990.719    -0.333
   6   3p1/2 -1/2   1   5      -1.70121606        -5197.013     0.333
   6   3p3/2  1/2  -2   6      -1.65300076          990.727     0.333
   6   3p1/2  1/2   1   2      -1.70121598         5197.005    -0.333
   6   3p3/2  3/2  -2   2      -1.65300084         2972.170     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    -392.04853779     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853779      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430049      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430231       180158.011     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -35.60831286       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831334       -10091.981    -0.333
   7   2p1/2 -1/2   1   5     -36.12860409       -53013.340     0.332
   7   2p3/2  1/2  -2   2     -35.60831381        10092.027     0.333
   7   2p1/2  1/2   1   2     -36.12860363        53013.295    -0.332
   7   2p3/2  3/2  -2   2     -35.60831429        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829935       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830405        25406.500     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982311        -3603.727    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982465        -1201.167    -0.333
   7   3p1/2 -1/2   1   5      -2.09134844        -6329.846     0.333
   7   3p3/2  1/2  -2   2      -2.02982618         1201.318     0.333
   7   3p1/2  1/2   1   2      -2.09134691         6329.694    -0.333
   7   3p3/2  3/2  -2   2      -2.02982771         3603.728     1.000
                                                      0.000    -0.000

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


          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    -430.21523358     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523365      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991263      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992679       209109.972     0.998
                                                     -0.079     0.000

   8   2p3/2 -3/2  -2   9     -40.11459046       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459415       -11728.745    -0.333
   8   2p1/2 -1/2   1   5     -40.74819513       -61883.649     0.332
   8   2p3/2  1/2  -2   7     -40.11459785        11729.089     0.333
   8   2p1/2  1/2   1   2     -40.74819152        61883.318    -0.332
   8   2p3/2  3/2  -2   2     -40.11460155        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833321       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836642        29949.356     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084638        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085713        -1428.471    -0.334
   8   3p1/2 -1/2   1   5      -2.46763137        -7567.096     0.333
   8   3p3/2  1/2  -2   3      -2.39086788         1429.485     0.333
   8   3p1/2  1/2   1   3      -2.46762056         7566.075    -0.333
   8   3p3/2  3/2  -2   3      -2.39087864         4286.937     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       -0.0317757902
                  INT       -0.0317757902     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001628
                  INT       -0.0000001628     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000049
                  INT        0.0000000049     RAT   1.0000000051
 IT   2  charge   DNS       -0.0358683854
                  INT       -0.0358683854     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001951
                  INT        0.0000001951     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001547
                  INT       -0.0000001547     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137006
                  INT       -0.0139137006     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000052114
                  INT       -0.0000052114     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001455
                  INT        0.0000001455     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049767
                  INT        0.0064049767     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000108332
                  INT       -0.0000108332     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000557
                  INT        0.0000000557     RAT   1.0000000003
 IT   5  charge   DNS       -0.0322304798
                  INT       -0.0322304798     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001145
                  INT       -0.0000001145     RAT   1.0000000002
 IT   6  charge   DNS       -0.0443876133
                  INT       -0.0443876133     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010181
                  INT       -0.0000010181     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000811
                  INT        0.0000000811     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583518
                  INT       -0.0304583518     RAT   1.0000000000
 IT   7  spin     DNS        0.0000025608
                  INT        0.0000025608     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001560
                  INT       -0.0000001560     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206409
                  INT       -0.0100206409     RAT   1.0000000000
 IT   8  spin     DNS        0.0000134158
                  INT        0.0000134158     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003727
                  INT       -0.0000003727     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999709
 <SCF>:     TOTDOSEF    33.2293397992  TOTDOSEFX   33.2293397992

 <CHRDNS>:  TOTNOS       8.9999999709  DQ          -0.0000000291
 <CHRDNS>:  TOTDOS      33.2293397992  TOTDOSX     33.2293397992


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000003 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69801065


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434385 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0010  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0011  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887250 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0009  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0010  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807229 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.04
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0007  -0.0003  -0.00012  0.00000     0.00 cor    0.04
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0007  -0.0004  -0.00012  0.00000    -0.02 v+c    0.01
 E_band         3.49027940 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501917 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0007  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647040 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0009   0.0001  -0.00003 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0009   0.0001  -0.00003 -0.00000     0.00 v+c   -0.00
 E_band         2.82226731 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0005   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0005   0.00017 -0.00001     0.02 v+c   -0.02
 E_band         3.47091180 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050020 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992277020579     
 <SCF>:   QEL    21.905342144212447     
 <SCF>:   QEL    22.998846576084368     
 <SCF>:   QEL    24.079077471810869     
 <SCF>:   QEL    13.000618830386593     
 <SCF>:   QEL    21.923123044862120     
 <SCF>:   QEL    23.015333604424708     
 <SCF>:   QEL    24.095974074487184     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  3.1236D-07     B =  1.4758D-07
     rms-error for type  2:  V =  2.0395D-07     B =  1.8991D-07
     rms-error for type  3:  V =  4.0873D-07     B =  1.0454D-06
     rms-error for type  4:  V =  4.2158D-07     B =  2.6937D-06
     rms-error for type  5:  V =  1.1638D-07     B =  1.0797D-07
     rms-error for type  6:  V =  3.8932D-07     B =  4.0093D-07
     rms-error for type  7:  V =  2.1733D-07     B =  6.4006D-07
     rms-error for type  8:  V =  3.3078D-07     B =  1.6006D-06
     iter. 103     average:  V =  4.2158D-07     B =  2.6937D-06

     execution time for last iteration        11.072 sec


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


 *******************************************************************************
 103 ERR 0.422E-06 0.269E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004301     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748193
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302094      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302089       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482975       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482970        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563628        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563627        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796783        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563625         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796785         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563623         3544.822     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    -355.63128900     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128901      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244906      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244879       154129.518     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524006       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27523999        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823733       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27523992         8615.428     0.333
   2   2p1/2  1/2   1   2     -31.69823739        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27523985        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812966       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812891        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561242        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.624    -0.333
   2   3p1/2 -1/2   1   5      -1.69375926        -5191.306     0.333
   2   3p3/2  1/2  -2   2      -1.64561194          989.598     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.332    -0.333
   2   3p3/2  3/2  -2   2      -1.64561169         2968.833     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    -392.03894625     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894624      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444524      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444310       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849016       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848960       -10092.050    -0.333
   3   2p1/2 -1/2   1   5     -36.11878061       -53013.397     0.332
   3   2p3/2  1/2  -2   7     -35.59848904        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.11878116        53013.450    -0.332
   3   2p3/2  3/2  -2   2     -35.59848848        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020581       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020028        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225528        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225348        -1200.435    -0.333
   3   3p1/2 -1/2   1   5      -2.08371885        -6325.105     0.333
   3   3p3/2  1/2  -2   2      -2.02225168         1200.257     0.333
   3   3p1/2  1/2   1   2      -2.08372066         6325.283    -0.333
   3   3p3/2  3/2  -2   2      -2.02224988         3601.037     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    -430.20889071     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889065      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393598      -209109.471    -0.998
   4   2s1/2  1/2  -1   2     -48.05392572       209109.528     0.998
                                                      0.057    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858687       -35186.622    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858420       -11729.000    -0.333
   4   2p1/2 -1/2   1   5     -40.74217627       -61883.145     0.332
   4   2p3/2  1/2  -2   2     -40.10858152        11728.751     0.333
   4   2p1/2  1/2   1   2     -40.74217889        61883.384    -0.332
   4   2p3/2  3/2  -2   2     -40.10857884        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309719       -29943.403    -1.000
   4   3s1/2  1/2  -1   3      -4.49307308        29943.378     1.000
                                                     -0.025     0.000

   4   3p3/2 -3/2  -2  14      -2.38590762        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589981        -1428.821    -0.333
   4   3p1/2 -1/2   1   5      -2.46262122        -7563.552     0.333
   4   3p3/2  1/2  -2   3      -2.38589200         1428.084     0.333
   4   3p1/2  1/2   1   3      -2.46262907         7564.294    -0.333
   4   3p3/2  3/2  -2   3      -2.38588419         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.034
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277743      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277745       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206152       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293980        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528391         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118860     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118858      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322464      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322476       154129.079     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592416       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592418        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891702       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592421         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891699        45067.385    -0.332
   6   2p3/2  3/2  -2   1     -31.28592424        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626791       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626824        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300056        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300066         -990.718    -0.333
   6   3p1/2 -1/2   1   5      -1.70121607        -5197.015     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.729     0.333
   6   3p1/2  1/2   1   2      -1.70121596         5197.004    -0.333
   6   3p3/2  3/2  -2   2      -1.65300087         2972.170     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    -392.04853797     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853797      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430065      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430227       180158.012     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.60831301       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831343       -10091.983    -0.333
   7   2p1/2 -1/2   1   5     -36.12860414       -53013.338     0.332
   7   2p3/2  1/2  -2   2     -35.60831386        10092.024     0.333
   7   2p1/2  1/2   1   2     -36.12860372        53013.298    -0.332
   7   2p3/2  3/2  -2   2     -35.60831428        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829961       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830378        25406.500     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982337        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982473        -1201.176    -0.333
   7   3p1/2 -1/2   1   5      -2.09134835        -6329.837     0.333
   7   3p3/2  1/2  -2   2      -2.02982608         1201.310     0.333
   7   3p1/2  1/2   1   2      -2.09134699         6329.703    -0.333
   7   3p3/2  3/2  -2   2      -2.02982744         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523392     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523399      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991283      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992682       209109.973     0.998
                                                     -0.078     0.000

   8   2p3/2 -3/2  -2   9     -40.11459066       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459432       -11728.747    -0.333
   8   2p1/2 -1/2   1   5     -40.74819525       -61883.647     0.332
   8   2p3/2  1/2  -2   7     -40.11459797        11729.087     0.333
   8   2p1/2  1/2   1   2     -40.74819168        61883.320    -0.332
   8   2p3/2  3/2  -2   2     -40.11460162        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833341       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836620        29949.355     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084657        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085719        -1428.477    -0.334
   8   3p1/2 -1/2   1   5      -2.46763129        -7567.090     0.333
   8   3p3/2  1/2  -2   3      -2.39086781         1429.478     0.333
   8   3p1/2  1/2   1   3      -2.46762062         7566.081    -0.333
   8   3p3/2  3/2  -2   3      -2.39087843         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757894
                  INT       -0.0317757894     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001653
                  INT       -0.0000001653     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000047
                  INT        0.0000000047     RAT   0.9999999929
 IT   2  charge   DNS       -0.0358683899
                  INT       -0.0358683899     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001753
                  INT        0.0000001753     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001538
                  INT       -0.0000001538     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137037
                  INT       -0.0139137037     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000051720
                  INT       -0.0000051720     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001435
                  INT        0.0000001435     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049777
                  INT        0.0064049777     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000104185
                  INT       -0.0000104185     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000558
                  INT        0.0000000558     RAT   1.0000000010
 IT   5  charge   DNS       -0.0322304795
                  INT       -0.0322304795     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001167
                  INT       -0.0000001167     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000002
                  INT       -0.0000000002     RAT   0.9999998031
 IT   6  charge   DNS       -0.0443876145
                  INT       -0.0443876145     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010110
                  INT       -0.0000010110     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000750
                  INT        0.0000000750     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583517
                  INT       -0.0304583517     RAT   1.0000000000
 IT   7  spin     DNS        0.0000023252
                  INT        0.0000023252     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001469
                  INT       -0.0000001469     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206394
                  INT       -0.0100206394     RAT   1.0000000000
 IT   8  spin     DNS        0.0000130845
                  INT        0.0000130845     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003645
                  INT       -0.0000003645     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997568
 <SCF>:     TOTDOSEF    33.2293412379  TOTDOSEFX   33.2293412379

 <CHRDNS>:  TOTNOS       8.9999997568  DQ          -0.0000002432
 <CHRDNS>:  TOTDOS      33.2293412379  TOTDOSX     33.2293412379


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

 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    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434386 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0010  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887252 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0009  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0009  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807231 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0006  -0.0003  -0.00011  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0006  -0.0003  -0.00011  0.00000    -0.02 v+c    0.01
 E_band         3.49027944 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501920 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647042 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0009   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0009   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226735 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0005   0.00017 -0.00001     0.02 v+c   -0.02
 E_band         3.47091184 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050026 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992236733806     
 <SCF>:   QEL    21.905342140240435     
 <SCF>:   QEL    22.998846558196480     
 <SCF>:   QEL    24.079077492429001     
 <SCF>:   QEL    13.000618863479069     
 <SCF>:   QEL    21.923123043917894     
 <SCF>:   QEL    23.015333617897330     
 <SCF>:   QEL    24.095974089421212     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.3143D-07     B =  1.6504D-07
     rms-error for type  2:  V =  2.9158D-07     B =  3.0259D-07
     rms-error for type  3:  V =  4.3986D-07     B =  7.7448D-07
     rms-error for type  4:  V =  7.5711D-07     B =  2.3488D-06
     rms-error for type  5:  V =  1.5277D-07     B =  1.2757D-07
     rms-error for type  6:  V =  1.9610D-07     B =  8.1878D-07
     rms-error for type  7:  V =  2.2975D-07     B =  3.4383D-07
     rms-error for type  8:  V =  2.1460D-07     B =  1.6846D-06
     iter. 104     average:  V =  7.5711D-07     B =  2.3488D-06

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
 104 ERR 0.757E-06 0.235E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302095      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302091       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482974       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563627        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128910     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128911      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244910      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244883       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524011       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524004        -8615.436    -0.333
   2   2p1/2 -1/2   1   5     -31.69823737       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27523997         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823744        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27523990        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812965       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812891        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561241        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561217         -989.623    -0.333
   2   3p1/2 -1/2   1   5      -1.69375926        -5191.307     0.333
   2   3p3/2  1/2  -2   2      -1.64561194          989.599     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.332    -0.333
   2   3p3/2  3/2  -2   2      -1.64561170         2968.833     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    -392.03894635     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894635      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444530      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444313       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849022       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848966       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11878066       -53013.397     0.332
   3   2p3/2  1/2  -2   7     -35.59848909        10091.995     0.333
   3   2p1/2  1/2   1   2     -36.11878122        53013.450    -0.332
   3   2p3/2  3/2  -2   2     -35.59848852        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020585       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020024        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225532        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225349        -1200.436    -0.333
   3   3p1/2 -1/2   1   5      -2.08371883        -6325.103     0.333
   3   3p3/2  1/2  -2   2      -2.02225166         1200.256     0.333
   3   3p1/2  1/2   1   2      -2.08372067         6325.285    -0.333
   3   3p3/2  3/2  -2   2      -2.02224983         3601.037     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    -430.20889094     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889089      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393600      -209109.471    -0.998
   4   2s1/2  1/2  -1   2     -48.05392590       209109.527     0.998
                                                      0.056    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858693       -35186.623    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858429       -11728.999    -0.333
   4   2p1/2 -1/2   1   5     -40.74217641       -61883.147     0.332
   4   2p3/2  1/2  -2   2     -40.10858166        11728.753     0.333
   4   2p1/2  1/2   1   2     -40.74217898        61883.382    -0.332
   4   2p3/2  3/2  -2   2     -40.10857902        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309700       -29943.403    -1.000
   4   3s1/2  1/2  -1   3      -4.49307327        29943.378     1.000
                                                     -0.024     0.000

   4   3p3/2 -3/2  -2  14      -2.38590744        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589975        -1428.815    -0.333
   4   3p1/2 -1/2   1   5      -2.46262128        -7563.557     0.333
   4   3p3/2  1/2  -2   3      -2.38589206         1428.090     0.333
   4   3p1/2  1/2   1   3      -2.46262901         7564.288    -0.333
   4   3p3/2  3/2  -2   3      -2.38588437         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277744      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277747       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206151       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293980        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.915     0.333
   5   2p3/2  1/2  -2   2      -3.97293981         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528391         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293982         3546.099     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    -355.64118871     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118869      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322467      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322480       154129.079     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592420       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592423        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891707       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592426         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891704        45067.385    -0.332
   6   2p3/2  3/2  -2   1     -31.28592429        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626790       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626825        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300055        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300066         -990.718    -0.333
   6   3p1/2 -1/2   1   5      -1.70121606        -5197.015     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.729     0.333
   6   3p1/2  1/2   1   2      -1.70121595         5197.003    -0.333
   6   3p3/2  3/2  -2   2      -1.65300087         2972.170     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    -392.04853809     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853809      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430072      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430230       180158.012     0.998
                                                     -0.009     0.000

   7   2p3/2 -3/2  -2   9     -35.60831308       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831349       -10091.984    -0.333
   7   2p1/2 -1/2   1   5     -36.12860419       -53013.337     0.332
   7   2p3/2  1/2  -2   2     -35.60831391        10092.024     0.333
   7   2p1/2  1/2   1   2     -36.12860378        53013.298    -0.332
   7   2p3/2  3/2  -2   2     -35.60831432        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829965       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830373        25406.500     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982341        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982474        -1201.177    -0.333
   7   3p1/2 -1/2   1   5      -2.09134833        -6329.836     0.333
   7   3p3/2  1/2  -2   2      -2.02982606         1201.308     0.333
   7   3p1/2  1/2   1   2      -2.09134700         6329.704    -0.333
   7   3p3/2  3/2  -2   2      -2.02982739         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523416     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523423      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991297      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992688       209109.973     0.998
                                                     -0.077     0.000

   8   2p3/2 -3/2  -2   9     -40.11459081       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459444       -11728.748    -0.333
   8   2p1/2 -1/2   1   5     -40.74819536       -61883.646     0.332
   8   2p3/2  1/2  -2   7     -40.11459807        11729.086     0.333
   8   2p1/2  1/2   1   2     -40.74819181        61883.321    -0.332
   8   2p3/2  3/2  -2   2     -40.11460171        35186.745     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833351       -29949.321    -1.000
   8   3s1/2  1/2  -1   3      -4.49836610        29949.355     1.000
                                                      0.034    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084667        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085722        -1428.480    -0.334
   8   3p1/2 -1/2   1   5      -2.46763126        -7567.087     0.333
   8   3p3/2  1/2  -2   3      -2.39086778         1429.476     0.333
   8   3p1/2  1/2   1   3      -2.46762065         7566.084    -0.333
   8   3p3/2  3/2  -2   3      -2.39087833         4286.937     1.000
                                                      0.000    -0.000

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


          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       -0.0317757899
                  INT       -0.0317757899     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001654
                  INT       -0.0000001654     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000046
                  INT        0.0000000046     RAT   1.0000000032
 IT   2  charge   DNS       -0.0358683873
                  INT       -0.0358683873     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001748
                  INT        0.0000001748     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001534
                  INT       -0.0000001534     RAT   1.0000000002
 IT   3  charge   DNS       -0.0139137022
                  INT       -0.0139137022     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000051635
                  INT       -0.0000051635     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001435
                  INT        0.0000001435     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049769
                  INT        0.0064049769     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000103055
                  INT       -0.0000103055     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000559
                  INT        0.0000000559     RAT   1.0000000010
 IT   5  charge   DNS       -0.0322304798
                  INT       -0.0322304798     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001168
                  INT       -0.0000001168     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000003
                  INT       -0.0000000003     RAT   1.0000001587
 IT   6  charge   DNS       -0.0443876135
                  INT       -0.0443876135     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010094
                  INT       -0.0000010094     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000739
                  INT        0.0000000739     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583515
                  INT       -0.0304583515     RAT   1.0000000000
 IT   7  spin     DNS        0.0000022775
                  INT        0.0000022775     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001448
                  INT       -0.0000001448     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206404
                  INT       -0.0100206404     RAT   1.0000000000
 IT   8  spin     DNS        0.0000129805
                  INT        0.0000129805     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003617
                  INT       -0.0000003617     RAT   1.0000000004

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998701
 <SCF>:     TOTDOSEF    33.2293398796  TOTDOSEFX   33.2293398796

 <CHRDNS>:  TOTNOS       8.9999998701  DQ          -0.0000001299
 <CHRDNS>:  TOTDOS      33.2293398796  TOTDOSX     33.2293398796


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000013 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0010  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0009  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0009  -0.0001   0.00003  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0006  -0.0003  -0.00011  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0006  -0.0003  -0.00011  0.00000    -0.02 v+c    0.01
 E_band         3.49027946 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0009   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0009   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226737 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00017 -0.00001    -0.00 cor   -0.05
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0005   0.00017 -0.00001     0.02 v+c   -0.02
 E_band         3.47091186 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050028 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992232569276     
 <SCF>:   QEL    21.905342140450632     
 <SCF>:   QEL    22.998846563252595     
 <SCF>:   QEL    24.079077487471139     
 <SCF>:   QEL    13.000618867532973     
 <SCF>:   QEL    21.923123043504614     
 <SCF>:   QEL    23.015333615295908     
 <SCF>:   QEL    24.095974095714521     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  3.1820D-07     B =  1.6804D-07
     rms-error for type  2:  V =  2.8007D-07     B =  3.3315D-07
     rms-error for type  3:  V =  3.6760D-07     B =  6.4276D-07
     rms-error for type  4:  V =  7.1978D-07     B =  2.2441D-06
     rms-error for type  5:  V =  1.3970D-07     B =  1.3034D-07
     rms-error for type  6:  V =  1.4817D-07     B =  8.7551D-07
     rms-error for type  7:  V =  2.8988D-07     B =  2.9571D-07
     rms-error for type  8:  V =  1.2184D-07     B =  1.7095D-06
     iter. 105     average:  V =  7.1978D-07     B =  2.2441D-06

     execution time for last iteration        11.074 sec


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


 *******************************************************************************
 105 ERR 0.720E-06 0.224E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



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

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302100      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302096       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482974       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563628        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563626        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796783        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128928     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128929      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244918      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244892       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524019       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524013        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823747       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524006         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823753        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524000        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812964       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812893        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561240        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561217         -989.623    -0.333
   2   3p1/2 -1/2   1   5      -1.69375927        -5191.307     0.333
   2   3p3/2  1/2  -2   2      -1.64561194          989.599     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.331    -0.333
   2   3p3/2  3/2  -2   2      -1.64561171         2968.833     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    -392.03894652     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894651      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444540      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444318       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849033       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848975       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11878075       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848917        10091.995     0.333
   3   2p1/2  1/2   1   2     -36.11878132        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848859        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020592       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020017        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225538        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225351        -1200.438    -0.333
   3   3p1/2 -1/2   1   5      -2.08371881        -6325.101     0.333
   3   3p3/2  1/2  -2   2      -2.02225164         1200.254     0.333
   3   3p1/2  1/2   1   2      -2.08372069         6325.287    -0.333
   3   3p3/2  3/2  -2   2      -2.02224977         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889131     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889125      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393590      -209109.473    -0.998
   4   2s1/2  1/2  -1   2     -48.05392634       209109.526     0.998
                                                      0.053    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858691       -35186.623    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858442       -11728.992    -0.333
   4   2p1/2 -1/2   1   5     -40.74217667       -61883.153     0.332
   4   2p3/2  1/2  -2   2     -40.10858192        11728.760     0.333
   4   2p1/2  1/2   1   2     -40.74217911        61883.376    -0.332
   4   2p3/2  3/2  -2   2     -40.10857943        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309637       -29943.402    -1.000
   4   3s1/2  1/2  -1   3      -4.49307391        29943.379     1.000
                                                     -0.023     0.000

   4   3p3/2 -3/2  -2  14      -2.38590682        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589954        -1428.796    -0.333
   4   3p1/2 -1/2   1   5      -2.46262149        -7563.577     0.333
   4   3p3/2  1/2  -2   3      -2.38589226         1428.110     0.333
   4   3p1/2  1/2   1   3      -2.46262880         7564.268    -0.333
   4   3p3/2  3/2  -2   3      -2.38588499         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277747      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277750       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206151       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206153        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293979        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293980        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528391        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293981         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528390         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293981         3546.099     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    -355.64118889     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118887      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322474      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322487       154129.079     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592428       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592431        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891715       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592434         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891712        45067.385    -0.332
   6   2p3/2  3/2  -2   1     -31.28592437        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626789       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626825        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300054        -2972.169    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300065         -990.717    -0.333
   6   3p1/2 -1/2   1   5      -1.70121607        -5197.015     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.729     0.333
   6   3p1/2  1/2   1   2      -1.70121595         5197.003    -0.333
   6   3p3/2  3/2  -2   2      -1.65300088         2972.170     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    -392.04853828     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853827      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430087      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430230       180158.013     0.998
                                                     -0.008     0.000

   7   2p3/2 -3/2  -2   9     -35.60831323       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831361       -10091.986    -0.333
   7   2p1/2 -1/2   1   5     -36.12860426       -53013.335     0.332
   7   2p3/2  1/2  -2   2     -35.60831398        10092.022     0.333
   7   2p1/2  1/2   1   2     -36.12860390        53013.300    -0.332
   7   2p3/2  3/2  -2   2     -35.60831435        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829985       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830353        25406.500     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982361        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982480        -1201.184    -0.333
   7   3p1/2 -1/2   1   5      -2.09134827        -6329.829     0.333
   7   3p3/2  1/2  -2   2      -2.02982600         1201.302     0.333
   7   3p1/2  1/2   1   2      -2.09134707         6329.711    -0.333
   7   3p3/2  3/2  -2   2      -2.02982720         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523453     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523461      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991325      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992693       209109.974     0.998
                                                     -0.076     0.000

   8   2p3/2 -3/2  -2   9     -40.11459109       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459466       -11728.751    -0.333
   8   2p1/2 -1/2   1   5     -40.74819552       -61883.644     0.332
   8   2p3/2  1/2  -2   7     -40.11459824        11729.084     0.333
   8   2p1/2  1/2   1   2     -40.74819203        61883.324    -0.332
   8   2p3/2  3/2  -2   2     -40.11460181        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833377       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836585        29949.355     1.000
                                                      0.033    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084692        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085730        -1428.488    -0.334
   8   3p1/2 -1/2   1   5      -2.46763118        -7567.079     0.333
   8   3p3/2  1/2  -2   3      -2.39086769         1429.468     0.333
   8   3p1/2  1/2   1   3      -2.46762074         7566.092    -0.333
   8   3p3/2  3/2  -2   3      -2.39087808         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.045
                                      (S)            -0.045
  *********************************************************


          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       -0.0317757901
                  INT       -0.0317757901     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001663
                  INT       -0.0000001663     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000045
                  INT        0.0000000045     RAT   0.9999999975
 IT   2  charge   DNS       -0.0358683866
                  INT       -0.0358683866     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001537
                  INT        0.0000001537     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001517
                  INT       -0.0000001517     RAT   1.0000000002
 IT   3  charge   DNS       -0.0139137020
                  INT       -0.0139137020     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000051089
                  INT       -0.0000051089     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001412
                  INT        0.0000001412     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049760
                  INT        0.0064049760     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000099370
                  INT       -0.0000099370     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000557
                  INT        0.0000000557     RAT   1.0000000002
 IT   5  charge   DNS       -0.0322304799
                  INT       -0.0322304799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001180
                  INT       -0.0000001180     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   1.0000000659
 IT   6  charge   DNS       -0.0443876135
                  INT       -0.0443876135     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010057
                  INT       -0.0000010057     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000694
                  INT        0.0000000694     RAT   0.9999999998
 IT   7  charge   DNS       -0.0304583511
                  INT       -0.0304583511     RAT   1.0000000000
 IT   7  spin     DNS        0.0000020959
                  INT        0.0000020959     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001376
                  INT       -0.0000001376     RAT   0.9999999997
 IT   8  charge   DNS       -0.0100206405
                  INT       -0.0100206405     RAT   1.0000000000
 IT   8  spin     DNS        0.0000126573
                  INT        0.0000126573     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003534
                  INT       -0.0000003534     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998981
 <SCF>:     TOTDOSEF    33.2293395540  TOTDOSEFX   33.2293395540

 <CHRDNS>:  TOTNOS       8.9999998981  DQ          -0.0000001019
 <CHRDNS>:  TOTDOS      33.2293395540  TOTDOSX     33.2293395540


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000010 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434389 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0010  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887254 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0009  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0009  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807234 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0006  -0.0003  -0.00010  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0006  -0.0003  -0.00010  0.00000    -0.02 v+c    0.01
 E_band         3.49027946 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0009   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226739 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00016 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00016 -0.00001     0.02 v+c   -0.02
 E_band         3.47091188 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050031 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992255603698     
 <SCF>:   QEL    21.905342144633476     
 <SCF>:   QEL    22.998846559832504     
 <SCF>:   QEL    24.079077452604146     
 <SCF>:   QEL    13.000618855123935     
 <SCF>:   QEL    21.923123035720941     
 <SCF>:   QEL    23.015333629670785     
 <SCF>:   QEL    24.095974105457387     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  3.4810D-08     B =  1.6839D-07
     rms-error for type  2:  V =  2.7175D-07     B =  3.8088D-07
     rms-error for type  3:  V =  4.2072D-07     B =  3.9963D-07
     rms-error for type  4:  V =  2.9305D-07     B =  1.9126D-06
     rms-error for type  5:  V =  1.1608D-07     B =  1.3636D-07
     rms-error for type  6:  V =  6.7919D-08     B =  9.9910D-07
     rms-error for type  7:  V =  1.3999D-07     B =  7.6433D-08
     rms-error for type  8:  V =  1.5394D-07     B =  1.8287D-06
     iter. 106     average:  V =  4.2072D-07     B =  1.9126D-06

     execution time for last iteration        11.115 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.421E-06 0.191E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302109      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302105       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482973       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563627        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563626        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128957     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128957      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244933      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244908       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524036       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524030        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823764       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524024         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823770        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524017        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812964       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812895        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561240        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.622    -0.333
   2   3p1/2 -1/2   1   5      -1.69375928        -5191.308     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.599     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.331    -0.333
   2   3p3/2  3/2  -2   2      -1.64561174         2968.833     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    -392.03894671     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894671      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444552      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444327       180157.971     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849047       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848988       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878086       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848929        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878144        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848870        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020596       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020013        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225542        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225352        -1200.440    -0.333
   3   3p1/2 -1/2   1   5      -2.08371880        -6325.100     0.333
   3   3p3/2  1/2  -2   2      -2.02225163         1200.252     0.333
   3   3p1/2  1/2   1   2      -2.08372070         6325.288    -0.333
   3   3p3/2  3/2  -2   2      -2.02224973         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889185     -2312160.331    -0.990
   4   1s1/2  1/2  -1   1    -430.20889179      2312160.332     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393605      -209109.475    -0.998
   4   2s1/2  1/2  -1   2     -48.05392676       209109.526     0.998
                                                      0.052    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858713       -35186.623    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858470       -11728.989    -0.333
   4   2p1/2 -1/2   1   5     -40.74217703       -61883.156     0.332
   4   2p3/2  1/2  -2   2     -40.10858227        11728.763     0.333
   4   2p1/2  1/2   1   2     -40.74217940        61883.373    -0.332
   4   2p3/2  3/2  -2   2     -40.10857985        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309606       -29943.402    -1.000
   4   3s1/2  1/2  -1   3      -4.49307423        29943.380     1.000
                                                     -0.022     0.000

   4   3p3/2 -3/2  -2  14      -2.38590653        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589945        -1428.786    -0.333
   4   3p1/2 -1/2   1   5      -2.46262160        -7563.587     0.333
   4   3p3/2  1/2  -2   3      -2.38589237         1428.119     0.333
   4   3p1/2  1/2   1   3      -2.46262871         7564.259    -0.333
   4   3p3/2  3/2  -2   3      -2.38588530         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.031
                                      (S)             0.031
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277756      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277758       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206151       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293980        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293981         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528391         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293982         3546.099     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    -355.64118919     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118917      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322488      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322499       154129.080     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592444       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592447        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891730       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592449         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891728        45067.385    -0.332
   6   2p3/2  3/2  -2   1     -31.28592452        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626793       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626824        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300057        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300067         -990.718    -0.333
   6   3p1/2 -1/2   1   5      -1.70121607        -5197.014     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.728     0.333
   6   3p1/2  1/2   1   2      -1.70121597         5197.004    -0.333
   6   3p3/2  3/2  -2   2      -1.65300086         2972.170     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    -392.04853855     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853854      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430102      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430241       180158.013     0.998
                                                     -0.008     0.000

   7   2p3/2 -3/2  -2   9     -35.60831340       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831376       -10091.986    -0.333
   7   2p1/2 -1/2   1   5     -36.12860441       -53013.335     0.332
   7   2p3/2  1/2  -2   2     -35.60831412        10092.022     0.333
   7   2p1/2  1/2   1   2     -36.12860405        53013.301    -0.332
   7   2p3/2  3/2  -2   2     -35.60831448        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829990       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830349        25406.500     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982366        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982482        -1201.185    -0.333
   7   3p1/2 -1/2   1   5      -2.09134825        -6329.828     0.333
   7   3p3/2  1/2  -2   2      -2.02982599         1201.300     0.333
   7   3p1/2  1/2   1   2      -2.09134708         6329.712    -0.333
   7   3p3/2  3/2  -2   2      -2.02982715         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523510     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523517      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991364      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992709       209109.976     0.998
                                                     -0.075     0.000

   8   2p3/2 -3/2  -2   9     -40.11459149       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459500       -11728.754    -0.333
   8   2p1/2 -1/2   1   5     -40.74819581       -61883.641     0.332
   8   2p3/2  1/2  -2   7     -40.11459852        11729.081     0.333
   8   2p1/2  1/2   1   2     -40.74819237        61883.327    -0.332
   8   2p3/2  3/2  -2   2     -40.11460203        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833404       -29949.322    -1.000
   8   3s1/2  1/2  -1   3      -4.49836559        29949.355     1.000
                                                      0.033    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084718        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085739        -1428.496    -0.334
   8   3p1/2 -1/2   1   5      -2.46763110        -7567.071     0.333
   8   3p3/2  1/2  -2   3      -2.39086761         1429.460     0.333
   8   3p1/2  1/2   1   3      -2.46762083         7566.100    -0.333
   8   3p3/2  3/2  -2   3      -2.39087783         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.044
                                      (S)            -0.044
  *********************************************************


          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       -0.0317757903
                  INT       -0.0317757903     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001650
                  INT       -0.0000001650     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   0.9999999974
 IT   2  charge   DNS       -0.0358683862
                  INT       -0.0358683862     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001466
                  INT        0.0000001466     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001497
                  INT       -0.0000001497     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137012
                  INT       -0.0139137012     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000050683
                  INT       -0.0000050683     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001404
                  INT        0.0000001404     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049752
                  INT        0.0064049752     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000097230
                  INT       -0.0000097230     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000554
                  INT        0.0000000554     RAT   1.0000000009
 IT   5  charge   DNS       -0.0322304800
                  INT       -0.0322304800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001173
                  INT       -0.0000001173     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000272
 IT   6  charge   DNS       -0.0443876133
                  INT       -0.0443876133     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010061
                  INT       -0.0000010061     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000682
                  INT        0.0000000682     RAT   1.0000000002
 IT   7  charge   DNS       -0.0304583505
                  INT       -0.0304583505     RAT   1.0000000000
 IT   7  spin     DNS        0.0000020343
                  INT        0.0000020343     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001346
                  INT       -0.0000001346     RAT   0.9999999999
 IT   8  charge   DNS       -0.0100206410
                  INT       -0.0100206410     RAT   1.0000000000
 IT   8  spin     DNS        0.0000124297
                  INT        0.0000124297     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003469
                  INT       -0.0000003469     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999341
 <SCF>:     TOTDOSEF    33.2293392764  TOTDOSEFX   33.2293392764

 <CHRDNS>:  TOTNOS       8.9999999341  DQ          -0.0000000659
 <CHRDNS>:  TOTDOS      33.2293392764  TOTDOSX     33.2293392764


 *******************************************************************************

 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    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434389 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887255 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0008  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0009  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807235 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0006  -0.0003  -0.00010  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0006  -0.0003  -0.00010  0.00000    -0.02 v+c    0.01
 E_band         3.49027944 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501922 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647046 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226741 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00016 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00016 -0.00001     0.02 v+c   -0.02
 E_band         3.47091188 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992255757399     
 <SCF>:   QEL    21.905342139649477     
 <SCF>:   QEL    22.998846580635036     
 <SCF>:   QEL    24.079077403328903     
 <SCF>:   QEL    13.000618863996905     
 <SCF>:   QEL    21.923123044209142     
 <SCF>:   QEL    23.015333649996659     
 <SCF>:   QEL    24.095974101545497     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  7.1258D-08     B =  1.5620D-07
     rms-error for type  2:  V =  1.4131D-07     B =  3.3036D-07
     rms-error for type  3:  V =  4.1558D-08     B =  2.0288D-07
     rms-error for type  4:  V =  2.4699D-07     B =  1.6812D-06
     rms-error for type  5:  V =  1.0638D-07     B =  1.2616D-07
     rms-error for type  6:  V =  9.1816D-08     B =  8.1428D-07
     rms-error for type  7:  V =  3.0099D-08     B =  3.3361D-08
     rms-error for type  8:  V =  1.0006D-07     B =  1.9403D-06
     iter. 107     average:  V =  2.4699D-07     B =  1.9403D-06

     execution time for last iteration        11.078 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.247E-06 0.194E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302112      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302107       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482973       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482968        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563627        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563623         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796783         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563621         3544.822     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    -355.63128969     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128969      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244938      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244914       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524042       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524036        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823771       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524030         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823777        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524024        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812963       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812897        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561239        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.622    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.308     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561175         2968.833     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    -392.03894680     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894679      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444559      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444330       180157.971     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849053       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848993       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878091       -53013.395     0.332
   3   2p3/2  1/2  -2   7     -35.59848933        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878149        53013.452    -0.332
   3   2p3/2  3/2  -2   2     -35.59848873        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020601       -25395.422    -1.000
   3   3s1/2  1/2  -1   3      -3.94020008        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225547        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225354        -1200.441    -0.333
   3   3p1/2 -1/2   1   5      -2.08371878        -6325.098     0.333
   3   3p3/2  1/2  -2   2      -2.02225161         1200.251     0.333
   3   3p1/2  1/2   1   2      -2.08372072         6325.290    -0.333
   3   3p3/2  3/2  -2   2      -2.02224968         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889208     -2312160.331    -0.990
   4   1s1/2  1/2  -1   1    -430.20889202      2312160.332     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393601      -209109.476    -0.998
   4   2s1/2  1/2  -1   2     -48.05392703       209109.526     0.998
                                                      0.050    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858713       -35186.623    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858479       -11728.985    -0.333
   4   2p1/2 -1/2   1   5     -40.74217720       -61883.160     0.332
   4   2p3/2  1/2  -2   2     -40.10858244        11728.767     0.333
   4   2p1/2  1/2   1   2     -40.74217949        61883.370    -0.332
   4   2p3/2  3/2  -2   2     -40.10858010        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309570       -29943.402    -1.000
   4   3s1/2  1/2  -1   3      -4.49307460        29943.380     1.000
                                                     -0.022     0.000

   4   3p3/2 -3/2  -2  14      -2.38590617        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589933        -1428.775    -0.333
   4   3p1/2 -1/2   1   5      -2.46262172        -7563.598     0.333
   4   3p3/2  1/2  -2   3      -2.38589249         1428.130     0.333
   4   3p1/2  1/2   1   3      -2.46262859         7564.248    -0.333
   4   3p3/2  3/2  -2   3      -2.38588566         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277760      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277762       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206152       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118932     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118930      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322493      -154129.081    -0.999
   6   2s1/2  1/2  -1   1     -38.15322505       154129.080     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592450       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592453        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891736       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592455         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891734        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592458        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626793       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626824        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300057        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300067         -990.718    -0.333
   6   3p1/2 -1/2   1   5      -1.70121607        -5197.014     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.728     0.333
   6   3p1/2  1/2   1   2      -1.70121597         5197.004    -0.333
   6   3p3/2  3/2  -2   2      -1.65300087         2972.170     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    -392.04853867     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853866      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430111      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430242       180158.014     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831348       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831383       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.12860446       -53013.334     0.332
   7   2p3/2  1/2  -2   2     -35.60831417        10092.021     0.333
   7   2p1/2  1/2   1   2     -36.12860412        53013.302    -0.332
   7   2p3/2  3/2  -2   1     -35.60831452        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830000       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830339        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982375        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982485        -1201.188    -0.333
   7   3p1/2 -1/2   1   5      -2.09134822        -6329.825     0.333
   7   3p3/2  1/2  -2   2      -2.02982596         1201.297     0.333
   7   3p1/2  1/2   1   2      -2.09134712         6329.715    -0.333
   7   3p3/2  3/2  -2   2      -2.02982706         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523534     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523541      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991383      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992712       209109.976     0.998
                                                     -0.074     0.000

   8   2p3/2 -3/2  -2   9     -40.11459168       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459515       -11728.756    -0.333
   8   2p1/2 -1/2   1   5     -40.74819591       -61883.640     0.332
   8   2p3/2  1/2  -2   3     -40.11459862        11729.079     0.333
   8   2p1/2  1/2   1   2     -40.74819252        61883.329    -0.332
   8   2p3/2  3/2  -2   2     -40.11460209        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833423       -29949.323    -1.000
   8   3s1/2  1/2  -1   3      -4.49836540        29949.355     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084737        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085746        -1428.502    -0.334
   8   3p1/2 -1/2   1   5      -2.46763104        -7567.065     0.333
   8   3p3/2  1/2  -2   3      -2.39086755         1429.454     0.333
   8   3p1/2  1/2   1   3      -2.46762090         7566.106    -0.333
   8   3p3/2  3/2  -2   3      -2.39087765         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.044
                                      (S)            -0.044
  *********************************************************


          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       -0.0317757903
                  INT       -0.0317757903     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001650
                  INT       -0.0000001650     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000042
                  INT        0.0000000042     RAT   1.0000000121
 IT   2  charge   DNS       -0.0358683857
                  INT       -0.0358683857     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001383
                  INT        0.0000001383     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001485
                  INT       -0.0000001485     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137005
                  INT       -0.0139137005     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000050357
                  INT       -0.0000050357     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001394
                  INT        0.0000001394     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049751
                  INT        0.0064049751     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000094989
                  INT       -0.0000094989     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000553
                  INT        0.0000000553     RAT   1.0000000004
 IT   5  charge   DNS       -0.0322304801
                  INT       -0.0322304801     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001175
                  INT       -0.0000001175     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   1.0000000428
 IT   6  charge   DNS       -0.0443876129
                  INT       -0.0443876129     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010035
                  INT       -0.0000010035     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000659
                  INT        0.0000000659     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583504
                  INT       -0.0304583504     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019380
                  INT        0.0000019380     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001306
                  INT       -0.0000001306     RAT   0.9999999999
 IT   8  charge   DNS       -0.0100206415
                  INT       -0.0100206415     RAT   1.0000000000
 IT   8  spin     DNS        0.0000122206
                  INT        0.0000122206     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003414
                  INT       -0.0000003414     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999633
 <SCF>:     TOTDOSEF    33.2293389688  TOTDOSEFX   33.2293389688

 <CHRDNS>:  TOTNOS       8.9999999633  DQ          -0.0000000367
 <CHRDNS>:  TOTDOS      33.2293389688  TOTDOSX     33.2293389688


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434389 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887255 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0008  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807236 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00010  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00010  0.00000    -0.02 v+c    0.01
 E_band         3.49027945 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501923 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00002  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00003  0.00000     0.00 v+c   -0.00
 E_band         2.17647047 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0001  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226741 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00016 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00016 -0.00001     0.02 v+c   -0.02
 E_band         3.47091189 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050033 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992243565506     
 <SCF>:   QEL    21.905342134003394     
 <SCF>:   QEL    22.998846591682508     
 <SCF>:   QEL    24.079077395493012     
 <SCF>:   QEL    13.000618877223701     
 <SCF>:   QEL    21.923123053809469     
 <SCF>:   QEL    23.015333651389053     
 <SCF>:   QEL    24.095974096184161     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  7.6122D-08     B =  1.5643D-07
     rms-error for type  2:  V =  7.5746D-08     B =  3.6254D-07
     rms-error for type  3:  V =  1.9923D-07     B =  2.6414D-07
     rms-error for type  4:  V =  3.0359D-07     B =  1.4844D-06
     rms-error for type  5:  V =  2.6552D-08     B =  1.2871D-07
     rms-error for type  6:  V =  5.4762D-08     B =  8.5754D-07
     rms-error for type  7:  V =  2.5193D-08     B =  8.8542D-08
     rms-error for type  8:  V =  9.0556D-08     B =  2.0033D-06
     iter. 108     average:  V =  3.0359D-07     B =  2.0033D-06

     execution time for last iteration        11.163 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.304E-06 0.200E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302111      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302107       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482973       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482968        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563627        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563623         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128964     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128964      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244936      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244912       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524041       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524034        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823769       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524028         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823775        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524022        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812964       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812897        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561240        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.622    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.308     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561175         2968.833     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    -392.03894675     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894674      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444556      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444328       180157.971     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849050       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848990       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878088       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848931        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878147        53013.452    -0.332
   3   2p3/2  3/2  -2   2     -35.59848871        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020599       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020010        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225546        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225354        -1200.441    -0.333
   3   3p1/2 -1/2   1   5      -2.08371879        -6325.099     0.333
   3   3p3/2  1/2  -2   2      -2.02225161         1200.251     0.333
   3   3p1/2  1/2   1   2      -2.08372072         6325.289    -0.333
   3   3p3/2  3/2  -2   2      -2.02224969         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889197     -2312160.331    -0.990
   4   1s1/2  1/2  -1   1    -430.20889191      2312160.332     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393600      -209109.475    -0.998
   4   2s1/2  1/2  -1   2     -48.05392694       209109.526     0.998
                                                      0.050    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858711       -35186.623    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858475       -11728.986    -0.333
   4   2p1/2 -1/2   1   5     -40.74217713       -61883.159     0.332
   4   2p3/2  1/2  -2   2     -40.10858238        11728.766     0.333
   4   2p1/2  1/2   1   2     -40.74217945        61883.371    -0.332
   4   2p3/2  3/2  -2   2     -40.10858001        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309579       -29943.402    -1.000
   4   3s1/2  1/2  -1   3      -4.49307450        29943.380     1.000
                                                     -0.022     0.000

   4   3p3/2 -3/2  -2  14      -2.38590626        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589936        -1428.778    -0.333
   4   3p1/2 -1/2   1   5      -2.46262169        -7563.595     0.333
   4   3p3/2  1/2  -2   3      -2.38589246         1428.127     0.333
   4   3p1/2  1/2   1   3      -2.46262862         7564.250    -0.333
   4   3p3/2  3/2  -2   3      -2.38588557         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277759      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277761       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206152       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.034     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118927     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118925      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322492      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322503       154129.080     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592448       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592451        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891734       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592453         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891732        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592456        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626794       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626824        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300058        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300068         -990.718    -0.333
   6   3p1/2 -1/2   1   5      -1.70121607        -5197.014     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.728     0.333
   6   3p1/2  1/2   1   2      -1.70121597         5197.004    -0.333
   6   3p3/2  3/2  -2   2      -1.65300086         2972.170     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    -392.04853861     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853860      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430107      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430242       180158.013     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831345       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831380       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.12860443       -53013.335     0.332
   7   2p3/2  1/2  -2   2     -35.60831415        10092.021     0.333
   7   2p1/2  1/2   1   2     -36.12860409        53013.302    -0.332
   7   2p3/2  3/2  -2   1     -35.60831450        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829996       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830343        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982372        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982484        -1201.187    -0.333
   7   3p1/2 -1/2   1   5      -2.09134824        -6329.826     0.333
   7   3p3/2  1/2  -2   2      -2.02982597         1201.298     0.333
   7   3p1/2  1/2   1   2      -2.09134711         6329.714    -0.333
   7   3p3/2  3/2  -2   2      -2.02982709         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523523     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523530      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991378      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992708       209109.976     0.998
                                                     -0.074     0.000

   8   2p3/2 -3/2  -2   9     -40.11459163       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459510       -11728.756    -0.333
   8   2p1/2 -1/2   1   5     -40.74819586       -61883.640     0.332
   8   2p3/2  1/2  -2   3     -40.11459857        11729.079     0.333
   8   2p1/2  1/2   1   2     -40.74819247        61883.329    -0.332
   8   2p3/2  3/2  -2   2     -40.11460204        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833423       -29949.323    -1.000
   8   3s1/2  1/2  -1   3      -4.49836541        29949.355     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084736        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085746        -1428.502    -0.334
   8   3p1/2 -1/2   1   5      -2.46763104        -7567.065     0.333
   8   3p3/2  1/2  -2   3      -2.39086755         1429.454     0.333
   8   3p1/2  1/2   1   3      -2.46762089         7566.106    -0.333
   8   3p3/2  3/2  -2   3      -2.39087766         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.044
                                      (S)            -0.044
  *********************************************************


          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       -0.0317757906
                  INT       -0.0317757906     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001645
                  INT       -0.0000001645     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000043
                  INT        0.0000000043     RAT   1.0000000067
 IT   2  charge   DNS       -0.0358683839
                  INT       -0.0358683839     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001407
                  INT        0.0000001407     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001484
                  INT       -0.0000001484     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136994
                  INT       -0.0139136994     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000050359
                  INT       -0.0000050359     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001396
                  INT        0.0000001396     RAT   0.9999999998
 IT   4  charge   DNS        0.0064049747
                  INT        0.0064049747     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000095452
                  INT       -0.0000095452     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000552
                  INT        0.0000000552     RAT   0.9999999992
 IT   5  charge   DNS       -0.0322304802
                  INT       -0.0322304802     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001171
                  INT       -0.0000001171     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000082
 IT   6  charge   DNS       -0.0443876123
                  INT       -0.0443876123     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010039
                  INT       -0.0000010039     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000667
                  INT        0.0000000667     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583504
                  INT       -0.0304583504     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019696
                  INT        0.0000019696     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001318
                  INT       -0.0000001318     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206422
                  INT       -0.0100206422     RAT   1.0000000000
 IT   8  spin     DNS        0.0000122517
                  INT        0.0000122517     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003421
                  INT       -0.0000003421     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000503
 <SCF>:     TOTDOSEF    33.2293382196  TOTDOSEFX   33.2293382196

 <CHRDNS>:  TOTNOS       9.0000000503  DQ           0.0000000503
 <CHRDNS>:  TOTDOS      33.2293382196  TOTDOSX     33.2293382196


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434389 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887255 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0008  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807236 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0006  -0.0003  -0.00010  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00010  0.00000    -0.02 v+c    0.01
 E_band         3.49027944 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501922 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00003  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00003  0.00000     0.00 v+c    0.00
 E_band         2.17647046 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0001  -0.00002 -0.00000    -0.00 cor   -0.01
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226741 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00016 -0.00001    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00016 -0.00001     0.02 v+c   -0.02
 E_band         3.47091188 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992241674165     
 <SCF>:   QEL    21.905342133011331     
 <SCF>:   QEL    22.998846592379472     
 <SCF>:   QEL    24.079077400930156     
 <SCF>:   QEL    13.000618877503147     
 <SCF>:   QEL    21.923123055400627     
 <SCF>:   QEL    23.015333649675423     
 <SCF>:   QEL    24.095974092603036     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  9.1712D-08     B =  1.5342D-07
     rms-error for type  2:  V =  6.0226D-08     B =  3.3612D-07
     rms-error for type  3:  V =  2.0385D-07     B =  2.3421D-07
     rms-error for type  4:  V =  2.4175D-07     B =  1.5321D-06
     rms-error for type  5:  V =  5.6480D-08     B =  1.2601D-07
     rms-error for type  6:  V =  1.6891D-08     B =  7.8815D-07
     rms-error for type  7:  V =  1.9673D-08     B =  5.0585D-08
     rms-error for type  8:  V =  8.1590D-08     B =  1.9882D-06
     iter. 109     average:  V =  2.4175D-07     B =  1.9882D-06

     execution time for last iteration        11.079 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.242E-06 0.199E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302113      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302109       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482973       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482968        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563627        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128964     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128964      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244937      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244914       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524041       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524035        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823770       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524029         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823776        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524023        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812964       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812898        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561239        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.622    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.308     0.333
   2   3p3/2  1/2  -2   2      -1.64561197          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375951         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561176         2968.833     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    -392.03894672     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894671      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444556      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444328       180157.971     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849050       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848990       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878088       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848930        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878146        53013.452    -0.332
   3   2p3/2  3/2  -2   2     -35.59848870        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020600       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020009        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225546        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225354        -1200.441    -0.333
   3   3p1/2 -1/2   1   5      -2.08371879        -6325.098     0.333
   3   3p3/2  1/2  -2   2      -2.02225161         1200.251     0.333
   3   3p1/2  1/2   1   2      -2.08372072         6325.290    -0.333
   3   3p3/2  3/2  -2   2      -2.02224969         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889194     -2312160.331    -0.990
   4   1s1/2  1/2  -1   1    -430.20889189      2312160.332     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393593      -209109.476    -0.998
   4   2s1/2  1/2  -1   2     -48.05392702       209109.525     0.998
                                                      0.050    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858706       -35186.623    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858473       -11728.984    -0.333
   4   2p1/2 -1/2   1   5     -40.74217715       -61883.161     0.332
   4   2p3/2  1/2  -2   2     -40.10858240        11728.767     0.333
   4   2p1/2  1/2   1   2     -40.74217943        61883.369    -0.332
   4   2p3/2  3/2  -2   2     -40.10858007        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309563       -29943.402    -1.000
   4   3s1/2  1/2  -1   3      -4.49307467        29943.380     1.000
                                                     -0.021     0.000

   4   3p3/2 -3/2  -2  14      -2.38590610        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589931        -1428.773    -0.333
   4   3p1/2 -1/2   1   5      -2.46262175        -7563.600     0.333
   4   3p3/2  1/2  -2   3      -2.38589252         1428.133     0.333
   4   3p1/2  1/2   1   3      -2.46262857         7564.245    -0.333
   4   3p3/2  3/2  -2   3      -2.38588573         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277761      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277763       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206155        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118927     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118925      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322493      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322503       154129.080     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28592449       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592452        -8615.354    -0.333
   6   2p1/2 -1/2   1   6     -31.70891735       -45067.388     0.332
   6   2p3/2  1/2  -2   2     -31.28592454         8615.357     0.333
   6   2p1/2  1/2   1   2     -31.70891733        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592456        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626795       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626822        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300060        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300068         -990.719    -0.333
   6   3p1/2 -1/2   1   5      -1.70121607        -5197.014     0.333
   6   3p3/2  1/2  -2   6      -1.65300077          990.728     0.333
   6   3p1/2  1/2   1   2      -1.70121598         5197.005    -0.333
   6   3p3/2  3/2  -2   2      -1.65300085         2972.170     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    -392.04853860     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853859      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430108      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430241       180158.014     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831346       -30276.013    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831380       -10091.987    -0.333
   7   2p1/2 -1/2   1   5     -36.12860443       -53013.334     0.332
   7   2p3/2  1/2  -2   2     -35.60831415        10092.021     0.333
   7   2p1/2  1/2   1   2     -36.12860409        53013.302    -0.332
   7   2p3/2  3/2  -2   1     -35.60831450        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94829999       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830341        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982374        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982485        -1201.188    -0.333
   7   3p1/2 -1/2   1   5      -2.09134823        -6329.825     0.333
   7   3p3/2  1/2  -2   2      -2.02982596         1201.298     0.333
   7   3p1/2  1/2   1   2      -2.09134711         6329.715    -0.333
   7   3p3/2  3/2  -2   2      -2.02982707         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523521     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523528      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991386      -209110.050    -0.998
   8   2s1/2  1/2  -1   2     -48.05992702       209109.977     0.998
                                                     -0.073     0.000

   8   2p3/2 -3/2  -2   9     -40.11459169       -35186.759    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459512       -11728.757    -0.333
   8   2p1/2 -1/2   1   5     -40.74819585       -61883.638     0.332
   8   2p3/2  1/2  -2   3     -40.11459856        11729.077     0.333
   8   2p1/2  1/2   1   2     -40.74819249        61883.331    -0.332
   8   2p3/2  3/2  -2   2     -40.11460200        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833439       -29949.323    -1.000
   8   3s1/2  1/2  -1   3      -4.49836524        29949.355     1.000
                                                      0.032    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084752        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085751        -1428.507    -0.334
   8   3p1/2 -1/2   1   5      -2.46763099        -7567.060     0.333
   8   3p3/2  1/2  -2   3      -2.39086750         1429.449     0.333
   8   3p1/2  1/2   1   3      -2.46762095         7566.111    -0.333
   8   3p3/2  3/2  -2   3      -2.39087750         4286.937     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.043
                                      (S)            -0.043
  *********************************************************


          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       -0.0317757905
                  INT       -0.0317757905     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001634
                  INT       -0.0000001634     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000042
                  INT        0.0000000042     RAT   1.0000000072
 IT   2  charge   DNS       -0.0358683846
                  INT       -0.0358683846     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001359
                  INT        0.0000001359     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000001471
                  INT       -0.0000001471     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136997
                  INT       -0.0139136997     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000050022
                  INT       -0.0000050022     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001388
                  INT        0.0000001388     RAT   1.0000000000
 IT   4  charge   DNS        0.0064049749
                  INT        0.0064049749     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000094228
                  INT       -0.0000094228     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000549
                  INT        0.0000000549     RAT   1.0000000004
 IT   5  charge   DNS       -0.0322304802
                  INT       -0.0322304802     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001164
                  INT       -0.0000001164     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   0.9999999905
 IT   6  charge   DNS       -0.0443876126
                  INT       -0.0443876126     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010020
                  INT       -0.0000010020     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000660
                  INT        0.0000000660     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583504
                  INT       -0.0304583504     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019380
                  INT        0.0000019380     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001302
                  INT       -0.0000001302     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206420
                  INT       -0.0100206420     RAT   1.0000000000
 IT   8  spin     DNS        0.0000121144
                  INT        0.0000121144     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003383
                  INT       -0.0000003383     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000259
 <SCF>:     TOTDOSEF    33.2293385150  TOTDOSEFX   33.2293385150

 <CHRDNS>:  TOTNOS       9.0000000259  DQ           0.0000000259
 <CHRDNS>:  TOTDOS      33.2293385150  TOTDOSX     33.2293385150


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434388 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0010  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887254 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0008  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807235 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00009  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00009  0.00000    -0.02 v+c    0.01
 E_band         3.49027944 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501922 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0006   0.0000  -0.00002  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00002  0.00000     0.00 v+c    0.00
 E_band         2.17647046 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0001  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0001  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226740 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00016 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47091187 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992240252737     
 <SCF>:   QEL    21.905342127280257     
 <SCF>:   QEL    22.998846594250082     
 <SCF>:   QEL    24.079077402796500     
 <SCF>:   QEL    13.000618879191224     
 <SCF>:   QEL    21.923123056429262     
 <SCF>:   QEL    23.015333650518855     
 <SCF>:   QEL    24.095974091552375     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  9.7154D-08     B =  1.4703D-07
     rms-error for type  2:  V =  4.4126D-08     B =  3.1058D-07
     rms-error for type  3:  V =  2.4421D-07     B =  3.0308D-07
     rms-error for type  4:  V =  2.1070D-07     B =  1.4427D-06
     rms-error for type  5:  V =  8.3687D-08     B =  1.2337D-07
     rms-error for type  6:  V =  1.9654D-08     B =  6.9074D-07
     rms-error for type  7:  V =  1.4158D-08     B =  6.6373D-08
     rms-error for type  8:  V =  8.8559D-08     B =  2.0190D-06
     iter. 110     average:  V =  2.4421D-07     B =  2.0190D-06

     execution time for last iteration        11.123 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.244E-06 0.202E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302117      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302113       345272.576     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482974       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482970        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563628        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563627        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796783        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563625         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796785         6006.776    -0.333
   1   2p3/2  3/2  -2   1      -3.96563623         3544.822     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    -355.63128953     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128953      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244935      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244912       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524038       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524032        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823767       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524026         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823772        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524020        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812963       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812899        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561238        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.622    -0.333
   2   3p1/2 -1/2   1   5      -1.69375930        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561198          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561177         2968.833     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    -392.03894658     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894658      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444553      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444324       180157.971     0.998
                                                      0.013    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849046       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848986       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878083       -53013.395     0.332
   3   2p3/2  1/2  -2   7     -35.59848926        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878142        53013.452    -0.332
   3   2p3/2  3/2  -2   2     -35.59848866        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020601       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020009        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225547        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225354        -1200.441    -0.333
   3   3p1/2 -1/2   1   5      -2.08371879        -6325.098     0.333
   3   3p3/2  1/2  -2   2      -2.02225161         1200.251     0.333
   3   3p1/2  1/2   1   2      -2.08372072         6325.290    -0.333
   3   3p3/2  3/2  -2   2      -2.02224968         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889168     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889162      2312160.332     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393564      -209109.477    -0.998
   4   2s1/2  1/2  -1   2     -48.05392715       209109.524     0.998
                                                      0.047    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858679       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858457       -11728.979    -0.333
   4   2p1/2 -1/2   1   5     -40.74217711       -61883.166     0.332
   4   2p3/2  1/2  -2   2     -40.10858236        11728.773     0.333
   4   2p1/2  1/2   1   2     -40.74217928        61883.364    -0.332
   4   2p3/2  3/2  -2   2     -40.10858014        35186.632     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309511       -29943.401    -1.000
   4   3s1/2  1/2  -1   3      -4.49307518        29943.381     1.000
                                                     -0.020     0.000

   4   3p3/2 -3/2  -2  14      -2.38590560        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589914        -1428.757    -0.333
   4   3p1/2 -1/2   1   5      -2.46262191        -7563.616     0.333
   4   3p3/2  1/2  -2   3      -2.38589268         1428.148     0.333
   4   3p1/2  1/2   1   3      -2.46262840         7564.229    -0.333
   4   3p3/2  3/2  -2   3      -2.38588623         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.028
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277763      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277765       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206155        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118917     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118915      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322493      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322499       154129.080     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592448       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592449        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891731       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592450         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891730        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592452        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626801       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626817        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300066        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300070         -990.721    -0.333
   6   3p1/2 -1/2   1   5      -1.70121605        -5197.012     0.333
   6   3p3/2  1/2  -2   7      -1.65300075          990.726     0.333
   6   3p1/2  1/2   1   2      -1.70121600         5197.007    -0.333
   6   3p3/2  3/2  -2   2      -1.65300080         2972.170     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    -392.04853847     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853846      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430107      -180158.021    -0.998
   7   2s1/2  1/2  -1   2     -43.00430236       180158.013     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831343       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831376       -10091.988    -0.333
   7   2p1/2 -1/2   1   5     -36.12860438       -53013.334     0.332
   7   2p3/2  1/2  -2   2     -35.60831410        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12860405        53013.302    -0.332
   7   2p3/2  3/2  -2   1     -35.60831444        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830004       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830336        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982379        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982487        -1201.189    -0.333
   7   3p1/2 -1/2   1   5      -2.09134821        -6329.824     0.333
   7   3p3/2  1/2  -2   2      -2.02982595         1201.296     0.333
   7   3p1/2  1/2   1   2      -2.09134713         6329.716    -0.333
   7   3p3/2  3/2  -2   2      -2.02982702         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523498     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523505      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991405      -209110.048    -0.998
   8   2s1/2  1/2  -1   2     -48.05992671       209109.978     0.998
                                                     -0.071     0.000

   8   2p3/2 -3/2  -2   9     -40.11459180       -35186.758    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459511       -11728.763    -0.333
   8   2p1/2 -1/2   1   5     -40.74819571       -61883.632     0.332
   8   2p3/2  1/2  -2   3     -40.11459842        11729.071     0.333
   8   2p1/2  1/2   1   2     -40.74819248        61883.336    -0.332
   8   2p3/2  3/2  -2   2     -40.11460173        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833496       -29949.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49836467        29949.354     1.000
                                                      0.031    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084807        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085769        -1428.524    -0.334
   8   3p1/2 -1/2   1   5      -2.46763080        -7567.043     0.333
   8   3p3/2  1/2  -2   3      -2.39086732         1429.432     0.333
   8   3p1/2  1/2   1   3      -2.46762113         7566.128    -0.333
   8   3p3/2  3/2  -2   3      -2.39087694         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.042
                                      (S)            -0.042
  *********************************************************


          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       -0.0317757907
                  INT       -0.0317757907     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001591
                  INT       -0.0000001591     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000040
                  INT        0.0000000040     RAT   1.0000000111
 IT   2  charge   DNS       -0.0358683836
                  INT       -0.0358683836     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001219
                  INT        0.0000001219     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000001423
                  INT       -0.0000001423     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136991
                  INT       -0.0139136991     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000048791
                  INT       -0.0000048791     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001359
                  INT        0.0000001359     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049747
                  INT        0.0064049747     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000090309
                  INT       -0.0000090309     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000536
                  INT        0.0000000536     RAT   0.9999999999
 IT   5  charge   DNS       -0.0322304803
                  INT       -0.0322304803     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001138
                  INT       -0.0000001138     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   0.9999999702
 IT   6  charge   DNS       -0.0443876124
                  INT       -0.0443876124     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009938
                  INT       -0.0000009938     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000642
                  INT        0.0000000642     RAT   1.0000000002
 IT   7  charge   DNS       -0.0304583506
                  INT       -0.0304583506     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018541
                  INT        0.0000018541     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001256
                  INT       -0.0000001256     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206425
                  INT       -0.0100206425     RAT   1.0000000000
 IT   8  spin     DNS        0.0000116544
                  INT        0.0000116544     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003254
                  INT       -0.0000003254     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000854
 <SCF>:     TOTDOSEF    33.2293381082  TOTDOSEFX   33.2293381082

 <CHRDNS>:  TOTNOS       9.0000000854  DQ           0.0000000854
 <CHRDNS>:  TOTDOS      33.2293381082  TOTDOSX     33.2293381082


 *******************************************************************************

 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    0.69801067


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434388 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0008  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807234 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00009  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00009  0.00000    -0.02 v+c    0.01
 E_band         3.49027943 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0005  -0.0000  -0.00002  0.00000     0.00 cor   -0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0006  -0.0000  -0.00002  0.00000     0.00 v+c    0.00
 E_band         2.17647045 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0001  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226739 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47091186 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050030 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992249337750     
 <SCF>:   QEL    21.905342124041539     
 <SCF>:   QEL    22.998846586481104     
 <SCF>:   QEL    24.079077418996434     
 <SCF>:   QEL    13.000618868761162     
 <SCF>:   QEL    21.923123053992565     
 <SCF>:   QEL    23.015333644981951     
 <SCF>:   QEL    24.095974088869010     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.5249D-08     B =  1.2469D-07
     rms-error for type  2:  V =  1.5023D-07     B =  2.1144D-07
     rms-error for type  3:  V =  6.9190D-08     B =  5.9787D-07
     rms-error for type  4:  V =  4.7419D-08     B =  1.1977D-06
     rms-error for type  5:  V =  2.0298D-08     B =  1.1712D-07
     rms-error for type  6:  V =  2.6655D-08     B =  3.2840D-07
     rms-error for type  7:  V =  1.6244D-08     B =  9.1721D-08
     rms-error for type  8:  V =  6.2072D-08     B =  2.0895D-06
     iter. 111     average:  V =  1.5023D-07     B =  2.0895D-06

     execution time for last iteration        11.097 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.150E-06 0.209E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302117      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302113       345272.576     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482975       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482971        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563629        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563628        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796785        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563626         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796786         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563624         3544.822     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    -355.63128935     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128936      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244928      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244906       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524031       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524025        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823759       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524019         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823765        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524013        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812963       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812900        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561239        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.622    -0.333
   2   3p1/2 -1/2   1   5      -1.69375930        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561198          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375951         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561177         2968.833     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    -392.03894640     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894639      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444545      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444319       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849036       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848977       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878075       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848918        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878133        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848859        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020598       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020012        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225544        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225353        -1200.440    -0.333
   3   3p1/2 -1/2   1   5      -2.08371880        -6325.099     0.333
   3   3p3/2  1/2  -2   2      -2.02225162         1200.252     0.333
   3   3p1/2  1/2   1   2      -2.08372071         6325.289    -0.333
   3   3p3/2  3/2  -2   2      -2.02224972         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889129     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889123      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393538      -209109.477    -0.998
   4   2s1/2  1/2  -1   2     -48.05392711       209109.523     0.998
                                                      0.046    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858653       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858437       -11728.976    -0.333
   4   2p1/2 -1/2   1   5     -40.74217695       -61883.168     0.332
   4   2p3/2  1/2  -2   2     -40.10858220        11728.775     0.333
   4   2p1/2  1/2   1   2     -40.74217906        61883.361    -0.332
   4   2p3/2  3/2  -2   2     -40.10858004        35186.631     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309486       -29943.401    -1.000
   4   3s1/2  1/2  -1   3      -4.49307543        29943.381     1.000
                                                     -0.020     0.000

   4   3p3/2 -3/2  -2  14      -2.38590535        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589906        -1428.749    -0.333
   4   3p1/2 -1/2   1   5      -2.46262199        -7563.624     0.333
   4   3p3/2  1/2  -2   3      -2.38589276         1428.156     0.333
   4   3p1/2  1/2   1   3      -2.46262831         7564.222    -0.333
   4   3p3/2  3/2  -2   3      -2.38588647         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277761      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277764       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206155        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118899     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118897      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322488      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322492       154129.080     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592441       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592442        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891724       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592443         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891723        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592443        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626805       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626813        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300069        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300072         -990.722    -0.333
   6   3p1/2 -1/2   1   5      -1.70121604        -5197.010     0.333
   6   3p3/2  1/2  -2   2      -1.65300074          990.724     0.333
   6   3p1/2  1/2   1   2      -1.70121601         5197.008    -0.333
   6   3p3/2  3/2  -2   2      -1.65300076         2972.170     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    -392.04853827     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853826      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430101      -180158.020    -0.998
   7   2s1/2  1/2  -1   2     -43.00430227       180158.013     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831335       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831368       -10091.988    -0.333
   7   2p1/2 -1/2   1   5     -36.12860429       -53013.333     0.332
   7   2p3/2  1/2  -2   2     -35.60831401        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12860397        53013.302    -0.332
   7   2p3/2  3/2  -2   1     -35.60831434        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830006       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830333        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982381        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982488        -1201.190    -0.333
   7   3p1/2 -1/2   1   5      -2.09134820        -6329.823     0.333
   7   3p3/2  1/2  -2   2      -2.02982594         1201.295     0.333
   7   3p1/2  1/2   1   2      -2.09134714         6329.717    -0.333
   7   3p3/2  3/2  -2   2      -2.02982700         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523460     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523467      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991403      -209110.047    -0.998
   8   2s1/2  1/2  -1   2     -48.05992644       209109.978     0.998
                                                     -0.069     0.000

   8   2p3/2 -3/2  -2   9     -40.11459173       -35186.758    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459497       -11728.767    -0.333
   8   2p1/2 -1/2   1   5     -40.74819551       -61883.629     0.332
   8   2p3/2  1/2  -2   3     -40.11459822        11729.068     0.333
   8   2p1/2  1/2   1   2     -40.74819234        61883.339    -0.332
   8   2p3/2  3/2  -2   2     -40.11460146        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833526       -29949.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49836437        29949.354     1.000
                                                      0.030    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084836        -4286.929    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085779        -1428.533    -0.334
   8   3p1/2 -1/2   1   5      -2.46763070        -7567.034     0.333
   8   3p3/2  1/2  -2   3      -2.39086722         1429.422     0.333
   8   3p1/2  1/2   1   3      -2.46762122         7566.138    -0.333
   8   3p3/2  3/2  -2   3      -2.39087665         4286.936     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       -0.0317757908
                  INT       -0.0317757908     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001565
                  INT       -0.0000001565     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000039
                  INT        0.0000000039     RAT   0.9999999893
 IT   2  charge   DNS       -0.0358683834
                  INT       -0.0358683834     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001087
                  INT        0.0000001087     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001394
                  INT       -0.0000001394     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139136992
                  INT       -0.0139136992     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000047957
                  INT       -0.0000047957     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001333
                  INT        0.0000001333     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049747
                  INT        0.0064049747     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000088298
                  INT       -0.0000088298     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000525
                  INT        0.0000000525     RAT   1.0000000000
 IT   5  charge   DNS       -0.0322304803
                  INT       -0.0322304803     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001123
                  INT       -0.0000001123     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   1.0000000038
 IT   6  charge   DNS       -0.0443876126
                  INT       -0.0443876126     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009879
                  INT       -0.0000009879     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000632
                  INT        0.0000000632     RAT   1.0000000004
 IT   7  charge   DNS       -0.0304583507
                  INT       -0.0304583507     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018115
                  INT        0.0000018115     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001233
                  INT       -0.0000001233     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206425
                  INT       -0.0100206425     RAT   1.0000000000
 IT   8  spin     DNS        0.0000114114
                  INT        0.0000114114     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003187
                  INT       -0.0000003187     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001024
 <SCF>:     TOTDOSEF    33.2293380857  TOTDOSEFX   33.2293380857

 <CHRDNS>:  TOTNOS       9.0000001024  DQ           0.0000001024
 <CHRDNS>:  TOTDOS      33.2293380857  TOTDOSX     33.2293380857


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000010 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887252 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00009  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00009  0.00000    -0.02 v+c    0.01
 E_band         3.49027942 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501920 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0005  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0005  -0.0000  -0.00002  0.00000     0.00 v+c    0.00
 E_band         2.17647043 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226737 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47091185 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050027 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992258787482     
 <SCF>:   QEL    21.905342122338720     
 <SCF>:   QEL    22.998846578569694     
 <SCF>:   QEL    24.079077434615304     
 <SCF>:   QEL    13.000618857102031     
 <SCF>:   QEL    21.923123042903889     
 <SCF>:   QEL    23.015333643994971     
 <SCF>:   QEL    24.095974092512506     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.2756D-07     B =  1.0787D-07
     rms-error for type  2:  V =  2.1114D-07     B =  1.3066D-07
     rms-error for type  3:  V =  8.4590D-08     B =  6.7785D-07
     rms-error for type  4:  V =  1.2392D-07     B =  1.1062D-06
     rms-error for type  5:  V =  5.4575D-08     B =  1.1406D-07
     rms-error for type  6:  V =  4.1446D-08     B =  1.2759D-07
     rms-error for type  7:  V =  8.2476D-08     B =  1.0130D-07
     rms-error for type  8:  V =  2.9881D-08     B =  2.1134D-06
     iter. 112     average:  V =  2.1114D-07     B =  2.1134D-06

     execution time for last iteration        11.079 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.211E-06 0.211E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302117      -345272.576    -0.997
   1   1s1/2  1/2  -1   1    -109.39302113       345272.576     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482975       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482971        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563629        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563628        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796785        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563626         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796786         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563624         3544.822     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    -355.63128933     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128933      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244927      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244905       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524029       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524024        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823758       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524018         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823764        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524012        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812962       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812900        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561238        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375930        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561198          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561177         2968.833     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    -392.03894638     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894638      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444544      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444319       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849036       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848977       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878075       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848918        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878133        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848858        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020597       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020013        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225543        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225353        -1200.440    -0.333
   3   3p1/2 -1/2   1   5      -2.08371880        -6325.100     0.333
   3   3p3/2  1/2  -2   2      -2.02225163         1200.252     0.333
   3   3p1/2  1/2   1   2      -2.08372071         6325.289    -0.333
   3   3p3/2  3/2  -2   2      -2.02224972         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889125     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889120      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393534      -209109.477    -0.998
   4   2s1/2  1/2  -1   2     -48.05392712       209109.523     0.998
                                                      0.046    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858649       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858434       -11728.976    -0.333
   4   2p1/2 -1/2   1   5     -40.74217694       -61883.168     0.332
   4   2p3/2  1/2  -2   2     -40.10858219        11728.776     0.333
   4   2p1/2  1/2   1   2     -40.74217904        61883.361    -0.332
   4   2p3/2  3/2  -2   2     -40.10858005        35186.631     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309480       -29943.401    -1.000
   4   3s1/2  1/2  -1   3      -4.49307549        29943.381     1.000
                                                     -0.020     0.000

   4   3p3/2 -3/2  -2  14      -2.38590529        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589904        -1428.748    -0.333
   4   3p1/2 -1/2   1   5      -2.46262201        -7563.626     0.333
   4   3p3/2  1/2  -2   3      -2.38589278         1428.158     0.333
   4   3p1/2  1/2   1   3      -2.46262829         7564.220    -0.333
   4   3p3/2  3/2  -2   3      -2.38588652         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277762      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277764       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118897     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118895      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322488      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322491       154129.080     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592441       -25846.067    -0.998
   6   2p3/2 -1/2  -2   1     -31.28592441        -8615.356    -0.333
   6   2p1/2 -1/2   1   4     -31.70891723       -45067.387     0.332
   6   2p3/2  1/2  -2   1     -31.28592442         8615.356     0.333
   6   2p1/2  1/2   1   1     -31.70891722        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592442        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626806       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626812        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300071        -2972.170    -1.000
   6   3p3/2 -1/2  -2   2      -1.65300072         -990.723    -0.333
   6   3p1/2 -1/2   1   4      -1.70121603        -5197.009     0.333
   6   3p3/2  1/2  -2   2      -1.65300073          990.723     0.333
   6   3p1/2  1/2   1   2      -1.70121602         5197.009    -0.333
   6   3p3/2  3/2  -2   2      -1.65300075         2972.170     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:  0.00000044

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853825     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853824      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430100      -180158.020    -0.998
   7   2s1/2  1/2  -1   2     -43.00430227       180158.013     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831334       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831367       -10091.988    -0.333
   7   2p1/2 -1/2   1   5     -36.12860429       -53013.334     0.332
   7   2p3/2  1/2  -2   2     -35.60831400        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12860396        53013.302    -0.332
   7   2p3/2  3/2  -2   1     -35.60831434        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830005       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830334        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982380        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982487        -1201.190    -0.333
   7   3p1/2 -1/2   1   5      -2.09134821        -6329.823     0.333
   7   3p3/2  1/2  -2   2      -2.02982594         1201.295     0.333
   7   3p1/2  1/2   1   2      -2.09134713         6329.717    -0.333
   7   3p3/2  3/2  -2   2      -2.02982701         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523457     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523464      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991407      -209110.047    -0.998
   8   2s1/2  1/2  -1   2     -48.05992638       209109.978     0.998
                                                     -0.069     0.000

   8   2p3/2 -3/2  -2   9     -40.11459176       -35186.758    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459498       -11728.768    -0.333
   8   2p1/2 -1/2   1   5     -40.74819548       -61883.628     0.332
   8   2p3/2  1/2  -2   3     -40.11459819        11729.067     0.333
   8   2p1/2  1/2   1   2     -40.74819234        61883.340    -0.332
   8   2p3/2  3/2  -2   2     -40.11460140        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833538       -29949.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49836424        29949.354     1.000
                                                      0.030    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084848        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085783        -1428.537    -0.334
   8   3p1/2 -1/2   1   5      -2.46763066        -7567.030     0.333
   8   3p3/2  1/2  -2   3      -2.39086718         1429.419     0.333
   8   3p1/2  1/2   1   3      -2.46762126         7566.141    -0.333
   8   3p3/2  3/2  -2   3      -2.39087653         4286.936     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       -0.0317757904
                  INT       -0.0317757904     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001551
                  INT       -0.0000001551     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000039
                  INT        0.0000000039     RAT   0.9999999965
 IT   2  charge   DNS       -0.0358683859
                  INT       -0.0358683859     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001092
                  INT        0.0000001092     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000001383
                  INT       -0.0000001383     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137006
                  INT       -0.0139137006     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000047677
                  INT       -0.0000047677     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001328
                  INT        0.0000001328     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049754
                  INT        0.0064049754     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000087692
                  INT       -0.0000087692     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000522
                  INT        0.0000000522     RAT   1.0000000012
 IT   5  charge   DNS       -0.0322304800
                  INT       -0.0322304800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001113
                  INT       -0.0000001113     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   1.0000000325
 IT   6  charge   DNS       -0.0443876134
                  INT       -0.0443876134     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009846
                  INT       -0.0000009846     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000633
                  INT        0.0000000633     RAT   0.9999999996
 IT   7  charge   DNS       -0.0304583510
                  INT       -0.0304583510     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018121
                  INT        0.0000018121     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001229
                  INT       -0.0000001229     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206417
                  INT       -0.0100206417     RAT   1.0000000000
 IT   8  spin     DNS        0.0000113247
                  INT        0.0000113247     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003162
                  INT       -0.0000003162     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999888
 <SCF>:     TOTDOSEF    33.2293391340  TOTDOSEFX   33.2293391340

 <CHRDNS>:  TOTNOS       8.9999999888  DQ          -0.0000000112
 <CHRDNS>:  TOTDOS      33.2293391340  TOTDOSX     33.2293391340


 *******************************************************************************

 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    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887252 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00009  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00009  0.00000    -0.02 v+c    0.01
 E_band         3.49027943 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501920 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0005  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0005  -0.0000  -0.00002  0.00000     0.00 v+c    0.00
 E_band         2.17647043 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0008   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226737 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47091185 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050027 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992258217860     
 <SCF>:   QEL    21.905342122489568     
 <SCF>:   QEL    22.998846576805647     
 <SCF>:   QEL    24.079077439245122     
 <SCF>:   QEL    13.000618856647927     
 <SCF>:   QEL    21.923123042665836     
 <SCF>:   QEL    23.015333640960211     
 <SCF>:   QEL    24.095974093909803     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.0791D-07     B =  1.0389D-07
     rms-error for type  2:  V =  2.0348D-07     B =  1.0937D-07
     rms-error for type  3:  V =  1.2370D-07     B =  7.2623D-07
     rms-error for type  4:  V =  1.8127D-07     B =  1.0935D-06
     rms-error for type  5:  V =  5.9872D-08     B =  1.1438D-07
     rms-error for type  6:  V =  3.0874D-08     B =  8.1472D-08
     rms-error for type  7:  V =  4.8802D-08     B =  1.0020D-07
     rms-error for type  8:  V =  4.9446D-08     B =  2.1020D-06
     iter. 113     average:  V =  2.0348D-07     B =  2.1020D-06

     execution time for last iteration        11.097 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.203E-06 0.210E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302115      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302111       345272.576     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482975       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482971        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563629        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563627        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796784        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563626         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796786         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563624         3544.822     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    -355.63128932     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128932      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244926      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244903       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524028       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524022        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823757       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524016         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823762        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524010        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812962       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812899        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561238        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375930        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561198          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561177         2968.833     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    -392.03894639     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894639      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444544      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444318       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849035       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848976       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.11878074       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848917        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878132        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848858        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020597       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020013        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225543        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225353        -1200.440    -0.333
   3   3p1/2 -1/2   1   5      -2.08371880        -6325.100     0.333
   3   3p3/2  1/2  -2   2      -2.02225163         1200.252     0.333
   3   3p1/2  1/2   1   2      -2.08372071         6325.289    -0.333
   3   3p3/2  3/2  -2   2      -2.02224972         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889125     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889120      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393529      -209109.477    -0.998
   4   2s1/2  1/2  -1   2     -48.05392713       209109.522     0.998
                                                      0.045    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858645       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858432       -11728.975    -0.333
   4   2p1/2 -1/2   1   5     -40.74217693       -61883.169     0.332
   4   2p3/2  1/2  -2   2     -40.10858218        11728.777     0.333
   4   2p1/2  1/2   1   2     -40.74217902        61883.360    -0.332
   4   2p3/2  3/2  -2   2     -40.10858005        35186.631     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309472       -29943.401    -1.000
   4   3s1/2  1/2  -1   3      -4.49307556        29943.381     1.000
                                                     -0.020     0.000

   4   3p3/2 -3/2  -2  14      -2.38590522        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589901        -1428.745    -0.333
   4   3p1/2 -1/2   1   5      -2.46262203        -7563.628     0.333
   4   3p3/2  1/2  -2   3      -2.38589280         1428.160     0.333
   4   3p1/2  1/2   1   3      -2.46262827         7564.218    -0.333
   4   3p3/2  3/2  -2   3      -2.38588659         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277760      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277762       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206152       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528392        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118895     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118893      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322486      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322490       154129.080     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592439       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592440        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891721       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592441         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891721        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592441        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626804       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626813        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300069        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300071         -990.722    -0.333
   6   3p1/2 -1/2   1   5      -1.70121603        -5197.011     0.333
   6   3p3/2  1/2  -2   2      -1.65300074          990.724     0.333
   6   3p1/2  1/2   1   2      -1.70121601         5197.008    -0.333
   6   3p3/2  3/2  -2   2      -1.65300076         2972.170     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    -392.04853825     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853824      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430100      -180158.020    -0.998
   7   2s1/2  1/2  -1   2     -43.00430225       180158.013     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831334       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831367       -10091.988    -0.333
   7   2p1/2 -1/2   1   5     -36.12860427       -53013.333     0.332
   7   2p3/2  1/2  -2   2     -35.60831399        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12860396        53013.303    -0.332
   7   2p3/2  3/2  -2   1     -35.60831432        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830009       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830330        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982384        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982488        -1201.191    -0.333
   7   3p1/2 -1/2   1   5      -2.09134820        -6329.822     0.333
   7   3p3/2  1/2  -2   2      -2.02982593         1201.294     0.333
   7   3p1/2  1/2   1   2      -2.09134715         6329.718    -0.333
   7   3p3/2  3/2  -2   2      -2.02982697         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523455     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523462      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991405      -209110.047    -0.998
   8   2s1/2  1/2  -1   2     -48.05992635       209109.978     0.998
                                                     -0.069     0.000

   8   2p3/2 -3/2  -2   9     -40.11459174       -35186.758    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459495       -11728.768    -0.333
   8   2p1/2 -1/2   1   5     -40.74819546       -61883.628     0.332
   8   2p3/2  1/2  -2   3     -40.11459817        11729.067     0.333
   8   2p1/2  1/2   1   2     -40.74819231        61883.340    -0.332
   8   2p3/2  3/2  -2   2     -40.11460138        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833538       -29949.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49836424        29949.354     1.000
                                                      0.030    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084848        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085783        -1428.537    -0.334
   8   3p1/2 -1/2   1   5      -2.46763066        -7567.030     0.333
   8   3p3/2  1/2  -2   3      -2.39086718         1429.419     0.333
   8   3p1/2  1/2   1   3      -2.46762127         7566.141    -0.333
   8   3p3/2  3/2  -2   3      -2.39087653         4286.936     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       -0.0317757904
                  INT       -0.0317757904     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001556
                  INT       -0.0000001556     RAT   1.0000000003
 IT   1  orbital  DNS        0.0000000039
                  INT        0.0000000039     RAT   0.9999999922
 IT   2  charge   DNS       -0.0358683854
                  INT       -0.0358683854     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001079
                  INT        0.0000001079     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000001384
                  INT       -0.0000001384     RAT   1.0000000002
 IT   3  charge   DNS       -0.0139137005
                  INT       -0.0139137005     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000047609
                  INT       -0.0000047609     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001324
                  INT        0.0000001324     RAT   0.9999999998
 IT   4  charge   DNS        0.0064049754
                  INT        0.0064049754     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000087329
                  INT       -0.0000087329     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000522
                  INT        0.0000000522     RAT   1.0000000001
 IT   5  charge   DNS       -0.0322304800
                  INT       -0.0322304800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001116
                  INT       -0.0000001116     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000015
 IT   6  charge   DNS       -0.0443876132
                  INT       -0.0443876132     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009808
                  INT       -0.0000009808     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000624
                  INT        0.0000000624     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583510
                  INT       -0.0304583510     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017837
                  INT        0.0000017837     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001219
                  INT       -0.0000001219     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206416
                  INT       -0.0100206416     RAT   1.0000000000
 IT   8  spin     DNS        0.0000112998
                  INT        0.0000112998     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003157
                  INT       -0.0000003157     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999972
 <SCF>:     TOTDOSEF    33.2293390407  TOTDOSEFX   33.2293390407

 <CHRDNS>:  TOTNOS       8.9999999972  DQ          -0.0000000028
 <CHRDNS>:  TOTDOS      33.2293390407  TOTDOSX     33.2293390407


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000000 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0009  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00009  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00009  0.00000    -0.02 v+c    0.01
 E_band         3.49027943 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501920 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0005  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0005  -0.0000  -0.00002  0.00000     0.00 v+c    0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0007   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226737 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47091185 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050027 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992258029070     
 <SCF>:   QEL    21.905342128468039     
 <SCF>:   QEL    22.998846575989553     
 <SCF>:   QEL    24.079077437503344     
 <SCF>:   QEL    13.000618856410100     
 <SCF>:   QEL    21.923123043467584     
 <SCF>:   QEL    23.015333639718154     
 <SCF>:   QEL    24.095974092775318     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.0118D-07     B =  1.0716D-07
     rms-error for type  2:  V =  1.0197D-07     B =  1.5113D-07
     rms-error for type  3:  V =  1.4231D-07     B =  7.0712D-07
     rms-error for type  4:  V =  1.4677D-07     B =  1.0925D-06
     rms-error for type  5:  V =  5.8956D-08     B =  1.1752D-07
     rms-error for type  6:  V =  8.4113D-09     B =  1.5608D-07
     rms-error for type  7:  V =  2.9492D-08     B =  9.7329D-08
     rms-error for type  8:  V =  3.5962D-08     B =  2.0728D-06
     iter. 114     average:  V =  1.4677D-07     B =  2.0728D-06

     execution time for last iteration        11.125 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.147E-06 0.207E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302113      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302109       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482975       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482971        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563629        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563628        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796785        -6006.772     0.333
   1   2p3/2  1/2  -2   2      -3.96563626         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796786         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563624         3544.822     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    -355.63128926     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128926      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244923      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244900       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524025       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524019        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823753       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524013         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823759        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524007        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812962       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812899        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561238        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561218         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375930        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561197          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375950         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561177         2968.833     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    -392.03894635     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894634      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444539      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444317       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849031       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848973       -10092.051    -0.333
   3   2p1/2 -1/2   1   5     -36.11878072       -53013.396     0.332
   3   2p3/2  1/2  -2   7     -35.59848915        10091.994     0.333
   3   2p1/2  1/2   1   2     -36.11878129        53013.451    -0.332
   3   2p3/2  3/2  -2   2     -35.59848856        30276.070     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020593       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020017        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225540        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225352        -1200.439    -0.333
   3   3p1/2 -1/2   1   5      -2.08371881        -6325.101     0.333
   3   3p3/2  1/2  -2   2      -2.02225164         1200.253     0.333
   3   3p1/2  1/2   1   2      -2.08372070         6325.287    -0.333
   3   3p3/2  3/2  -2   2      -2.02224976         3601.037     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -430.20889114     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889109      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393518      -209109.477    -0.998
   4   2s1/2  1/2  -1   2     -48.05392714       209109.522     0.998
                                                      0.045    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858634       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858424       -11728.974    -0.333
   4   2p1/2 -1/2   1   5     -40.74217689       -61883.171     0.332
   4   2p3/2  1/2  -2   2     -40.10858214        11728.778     0.333
   4   2p1/2  1/2   1   2     -40.74217894        61883.358    -0.332
   4   2p3/2  3/2  -2   2     -40.10858004        35186.631     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309458       -29943.400    -1.000
   4   3s1/2  1/2  -1   3      -4.49307571        29943.381     1.000
                                                     -0.019     0.000

   4   3p3/2 -3/2  -2  14      -2.38590508        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589896        -1428.741    -0.333
   4   3p1/2 -1/2   1   5      -2.46262208        -7563.632     0.333
   4   3p3/2  1/2  -2   3      -2.38589285         1428.164     0.333
   4   3p1/2  1/2   1   3      -2.46262822         7564.213    -0.333
   4   3p3/2  3/2  -2   3      -2.38588674         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277759      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277761       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293981        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118889     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118888      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322484      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322487       154129.080     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592436       -25846.067    -0.998
   6   2p3/2 -1/2  -2   1     -31.28592437        -8615.356    -0.333
   6   2p1/2 -1/2   1   4     -31.70891718       -45067.387     0.332
   6   2p3/2  1/2  -2   1     -31.28592438         8615.356     0.333
   6   2p1/2  1/2   1   1     -31.70891718        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592438        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626805       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626812        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300070        -2972.170    -1.000
   6   3p3/2 -1/2  -2   2      -1.65300072         -990.723    -0.333
   6   3p1/2 -1/2   1   4      -1.70121603        -5197.009     0.333
   6   3p3/2  1/2  -2   2      -1.65300073          990.723     0.333
   6   3p1/2  1/2   1   2      -1.70121601         5197.009    -0.333
   6   3p3/2  3/2  -2   2      -1.65300075         2972.170     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:  0.00000042

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853819     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853818      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430098      -180158.020    -0.998
   7   2s1/2  1/2  -1   2     -43.00430222       180158.013     0.998
                                                     -0.007     0.000

   7   2p3/2 -3/2  -2   9     -35.60831332       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831364       -10091.988    -0.333
   7   2p1/2 -1/2   1   5     -36.12860424       -53013.333     0.332
   7   2p3/2  1/2  -2   2     -35.60831396        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12860393        53013.303    -0.332
   7   2p3/2  3/2  -2   1     -35.60831428        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830010       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830329        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982385        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982489        -1201.192    -0.333
   7   3p1/2 -1/2   1   5      -2.09134819        -6329.821     0.333
   7   3p3/2  1/2  -2   2      -2.02982592         1201.294     0.333
   7   3p1/2  1/2   1   2      -2.09134715         6329.719    -0.333
   7   3p3/2  3/2  -2   2      -2.02982696         3603.728     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: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523443     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523450      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991408      -209110.046    -0.998
   8   2s1/2  1/2  -1   2     -48.05992622       209109.978     0.998
                                                     -0.068     0.000

   8   2p3/2 -3/2  -2   9     -40.11459174       -35186.758    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459491       -11728.770    -0.333
   8   2p1/2 -1/2   1   5     -40.74819537       -61883.626     0.332
   8   2p3/2  1/2  -2   3     -40.11459808        11729.065     0.333
   8   2p1/2  1/2   1   2     -40.74819227        61883.342    -0.332
   8   2p3/2  3/2  -2   2     -40.11460125        35186.746     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833557       -29949.324    -1.000
   8   3s1/2  1/2  -1   3      -4.49836405        29949.353     1.000
                                                      0.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084866        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085789        -1428.543    -0.334
   8   3p1/2 -1/2   1   5      -2.46763060        -7567.024     0.333
   8   3p3/2  1/2  -2   3      -2.39086712         1429.413     0.333
   8   3p1/2  1/2   1   3      -2.46762133         7566.147    -0.333
   8   3p3/2  3/2  -2   3      -2.39087634         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.040
                                      (S)            -0.040
  *********************************************************


          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       -0.0317757905
                  INT       -0.0317757905     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001538
                  INT       -0.0000001538     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000038
                  INT        0.0000000038     RAT   1.0000000052
 IT   2  charge   DNS       -0.0358683845
                  INT       -0.0358683845     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001013
                  INT        0.0000001013     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000001365
                  INT       -0.0000001365     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137000
                  INT       -0.0139137000     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000046993
                  INT       -0.0000046993     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001305
                  INT        0.0000001305     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049753
                  INT        0.0064049753     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000086107
                  INT       -0.0000086107     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000514
                  INT        0.0000000514     RAT   1.0000000002
 IT   5  charge   DNS       -0.0322304801
                  INT       -0.0322304801     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001104
                  INT       -0.0000001104     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   0.9999999878
 IT   6  charge   DNS       -0.0443876129
                  INT       -0.0443876129     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009725
                  INT       -0.0000009725     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000616
                  INT        0.0000000616     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583509
                  INT       -0.0304583509     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017575
                  INT        0.0000017575     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001204
                  INT       -0.0000001204     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206418
                  INT       -0.0100206418     RAT   1.0000000000
 IT   8  spin     DNS        0.0000111468
                  INT        0.0000111468     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003116
                  INT       -0.0000003116     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000315
 <SCF>:     TOTDOSEF    33.2293387501  TOTDOSEFX   33.2293387501

 <CHRDNS>:  TOTNOS       9.0000000315  DQ           0.0000000315
 <CHRDNS>:  TOTDOS      33.2293387501  TOTDOSX     33.2293387501


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0009  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0008  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807232 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.03
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0003  -0.00008  0.00000     0.00 cor    0.03
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0005  -0.0003  -0.00008  0.00000    -0.02 v+c    0.01
 E_band         3.49027942 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501920 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0005  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0005  -0.0000  -0.00002  0.00000     0.00 v+c    0.00
 E_band         2.17647043 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0007   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0008   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226737 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47091184 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050027 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992256980197     
 <SCF>:   QEL    21.905342131829919     
 <SCF>:   QEL    22.998846577250571     
 <SCF>:   QEL    24.079077437051993     
 <SCF>:   QEL    13.000618856121458     
 <SCF>:   QEL    21.923123042740922     
 <SCF>:   QEL    23.015333639687359     
 <SCF>:   QEL    24.095974092097752     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  9.2816D-08     B =  9.8298D-08
     rms-error for type  2:  V =  4.5899D-08     B =  1.2013D-07
     rms-error for type  3:  V =  1.2378D-07     B =  7.0328D-07
     rms-error for type  4:  V =  1.3293D-07     B =  1.0759D-06
     rms-error for type  5:  V =  4.4977D-08     B =  1.1811D-07
     rms-error for type  6:  V =  1.5260D-08     B =  6.8372D-08
     rms-error for type  7:  V =  3.9786D-08     B =  9.3775D-08
     rms-error for type  8:  V =  5.2929D-08     B =  2.0466D-06
     iter. 115     average:  V =  1.3293D-07     B =  2.0466D-06

     execution time for last iteration        11.078 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.133E-06 0.205E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302107      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302103       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482974       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482970        23341.049     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96563628        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563627        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796784        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563625         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796785         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563623         3544.822     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    -355.63128918     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128918      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244916      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244894       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524017       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524012        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823746       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524006         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823752        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524000        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812961       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812898        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561237        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561217         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561197          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375949         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561176         2968.833     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    -392.03894630     -2023733.407    -0.991
   3   1s1/2  1/2  -1   1    -392.03894630      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444529      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99444317       180157.970     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849022       -30276.067    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848967       -10092.050    -0.333
   3   2p1/2 -1/2   1   5     -36.11878068       -53013.397     0.332
   3   2p3/2  1/2  -2   7     -35.59848911        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.11878123        53013.449    -0.332
   3   2p3/2  3/2  -2   2     -35.59848856        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020579       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020030        25395.417     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02225526        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225347        -1200.434    -0.333
   3   3p1/2 -1/2   1   5      -2.08371885        -6325.105     0.333
   3   3p3/2  1/2  -2   2      -2.02225168         1200.258     0.333
   3   3p1/2  1/2   1   2      -2.08372065         6325.283    -0.333
   3   3p3/2  3/2  -2   2      -2.02224989         3601.037     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    -430.20889103     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889098      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393482      -209109.479    -0.998
   4   2s1/2  1/2  -1   2     -48.05392734       209109.520     0.998
                                                      0.042    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858604       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858408       -11728.967    -0.333
   4   2p1/2 -1/2   1   5     -40.74217687       -61883.177     0.332
   4   2p3/2  1/2  -2   2     -40.10858213        11728.785     0.333
   4   2p1/2  1/2   1   2     -40.74217878        61883.352    -0.332
   4   2p3/2  3/2  -2   2     -40.10858017        35186.631     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309392       -29943.400    -1.000
   4   3s1/2  1/2  -1   3      -4.49307636        29943.382     1.000
                                                     -0.018     0.000

   4   3p3/2 -3/2  -2  14      -2.38590445        -4285.360    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589875        -1428.721    -0.333
   4   3p1/2 -1/2   1   5      -2.46262229        -7563.652     0.333
   4   3p3/2  1/2  -2   3      -2.38589306         1428.184     0.333
   4   3p1/2  1/2   1   3      -2.46262801         7564.193    -0.333
   4   3p3/2  3/2  -2   3      -2.38588737         4285.355     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277755      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277757       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206155        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118880     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118879      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322479      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322482       154129.080     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28592431       -25846.067    -0.998
   6   2p3/2 -1/2  -2   1     -31.28592432        -8615.355    -0.333
   6   2p1/2 -1/2   1   4     -31.70891713       -45067.387     0.332
   6   2p3/2  1/2  -2   1     -31.28592432         8615.356     0.333
   6   2p1/2  1/2   1   1     -31.70891712        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592433        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626808       -21246.356    -1.000
   6   3s1/2  1/2  -1   1      -3.38626809        21246.356     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300072        -2972.170    -1.000
   6   3p3/2 -1/2  -2   1      -1.65300072         -990.723    -0.333
   6   3p1/2 -1/2   1   4      -1.70121602        -5197.009     0.333
   6   3p3/2  1/2  -2   1      -1.65300072          990.723     0.333
   6   3p1/2  1/2   1   1      -1.70121602         5197.009    -0.333
   6   3p3/2  3/2  -2   1      -1.65300072         2972.170     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:  0.00000047

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853813     -2023733.506    -0.991
   7   1s1/2  1/2  -1   1    -392.04853812      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430098      -180158.020    -0.998
   7   2s1/2  1/2  -1   2     -43.00430214       180158.013     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.60831330       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831360       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.12860419       -53013.332     0.332
   7   2p3/2  1/2  -2   2     -35.60831391        10092.019     0.333
   7   2p1/2  1/2   1   2     -36.12860389        53013.304    -0.332
   7   2p3/2  3/2  -2   1     -35.60831421        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830019       -25406.497    -1.000
   7   3s1/2  1/2  -1   2      -3.94830320        25406.500     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982394        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982492        -1201.194    -0.333
   7   3p1/2 -1/2   1   5      -2.09134816        -6329.818     0.333
   7   3p3/2  1/2  -2   2      -2.02982589         1201.291     0.333
   7   3p1/2  1/2   1   2      -2.09134718         6329.721    -0.333
   7   3p3/2  3/2  -2   2      -2.02982687         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523428     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523433      2312161.431     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991433      -209110.044    -0.998
   8   2s1/2  1/2  -1   2     -48.05992577       209109.980     0.998
                                                     -0.064     0.000

   8   2p3/2 -3/2  -2   9     -40.11459190       -35186.757    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459489       -11728.778    -0.333
   8   2p1/2 -1/2   1   5     -40.74819517       -61883.617     0.332
   8   2p3/2  1/2  -2   3     -40.11459788        11729.057     0.333
   8   2p1/2  1/2   1   2     -40.74819225        61883.350    -0.332
   8   2p3/2  3/2  -2   2     -40.11460087        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833639       -29949.325    -1.000
   8   3s1/2  1/2  -1   3      -4.49836323        29949.352     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.39084946        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085815        -1428.568    -0.334
   8   3p1/2 -1/2   1   5      -2.46763033        -7566.999     0.333
   8   3p3/2  1/2  -2   3      -2.39086685         1429.388     0.333
   8   3p1/2  1/2   1   3      -2.46762159         7566.172    -0.333
   8   3p3/2  3/2  -2   3      -2.39087555         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (S)            -0.038
  *********************************************************


          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       -0.0317757903
                  INT       -0.0317757903     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001462
                  INT       -0.0000001462     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000036
                  INT        0.0000000036     RAT   0.9999999896
 IT   2  charge   DNS       -0.0358683848
                  INT       -0.0358683848     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000817
                  INT        0.0000000817     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000001287
                  INT       -0.0000001287     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137004
                  INT       -0.0139137004     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000044420
                  INT       -0.0000044420     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001228
                  INT        0.0000001228     RAT   0.9999999998
 IT   4  charge   DNS        0.0064049757
                  INT        0.0064049757     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000080727
                  INT       -0.0000080727     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000483
                  INT        0.0000000483     RAT   1.0000000008
 IT   5  charge   DNS       -0.0322304800
                  INT       -0.0322304800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001053
                  INT       -0.0000001053     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000088
 IT   6  charge   DNS       -0.0443876129
                  INT       -0.0443876129     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000009323
                  INT       -0.0000009323     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000578
                  INT        0.0000000578     RAT   0.9999999997
 IT   7  charge   DNS       -0.0304583507
                  INT       -0.0304583507     RAT   1.0000000000
 IT   7  spin     DNS        0.0000016388
                  INT        0.0000016388     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001137
                  INT       -0.0000001137     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206411
                  INT       -0.0100206411     RAT   1.0000000000
 IT   8  spin     DNS        0.0000104778
                  INT        0.0000104778     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002936
                  INT       -0.0000002936     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999931
 <SCF>:     TOTDOSEF    33.2293390193  TOTDOSEFX   33.2293390193

 <CHRDNS>:  TOTNOS       8.9999999931  DQ          -0.0000000069
 <CHRDNS>:  TOTDOS      33.2293390193  TOTDOSX     33.2293390193


 *******************************************************************************

 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    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0008  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0007  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0005  -0.0002  -0.00008  0.00000     0.00 cor    0.02
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0004  -0.0002  -0.00008  0.00000    -0.02 v+c    0.01
 E_band         3.49027942 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501920 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0005  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0005  -0.0000  -0.00002  0.00000    -0.00 v+c    0.00
 E_band         2.17647043 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0007   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0007   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226737 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0004   0.00014 -0.00000    -0.00 cor   -0.04
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0004   0.00014 -0.00000     0.02 v+c   -0.02
 E_band         3.47091185 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050027 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992244247829     
 <SCF>:   QEL    21.905342138664267     
 <SCF>:   QEL    22.998846586352524     
 <SCF>:   QEL    24.079077426918150     
 <SCF>:   QEL    13.000618865759552     
 <SCF>:   QEL    21.923123042905583     
 <SCF>:   QEL    23.015333640738643     
 <SCF>:   QEL    24.095974097682845     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115   0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533   0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  5.9914D-08     B =  7.1278D-08
     rms-error for type  2:  V =  1.9653D-07     B =  6.2119D-08
     rms-error for type  3:  V =  8.5138D-08     B =  7.3350D-07
     rms-error for type  4:  V =  1.0690D-07     B =  1.0069D-06
     rms-error for type  5:  V =  5.7936D-08     B =  1.2561D-07
     rms-error for type  6:  V =  1.5724D-08     B =  1.8623D-07
     rms-error for type  7:  V =  3.2317D-08     B =  8.8956D-08
     rms-error for type  8:  V =  9.4329D-08     B =  1.9033D-06
     iter. 116     average:  V =  1.9653D-07     B =  1.9033D-06

     execution time for last iteration        11.155 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.197E-06 0.190E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302096      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302093       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482972       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563626        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563623         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796783         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128912     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128913      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244908      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244886       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524009       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524003        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823738       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27523998         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823744        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27523992        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812959       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812896        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561236        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561215         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375927        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561195          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375948         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561175         2968.833     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    -392.03894638     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894637      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444518      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444326       180157.970     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849014       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848964       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11878070       -53013.400     0.332
   3   2p3/2  1/2  -2   7     -35.59848913        10091.998     0.333
   3   2p1/2  1/2   1   2     -36.11878120        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.59848863        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020554       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020054        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225502        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225339        -1200.426    -0.333
   3   3p1/2 -1/2   1   5      -2.08371893        -6325.113     0.333
   3   3p3/2  1/2  -2   2      -2.02225176         1200.266     0.333
   3   3p1/2  1/2   1   2      -2.08372057         6325.275    -0.333
   3   3p3/2  3/2  -2   2      -2.02225013         3601.037     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    -430.20889109     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889104      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393434      -209109.481    -0.998
   4   2s1/2  1/2  -1   2     -48.05392774       209109.518     0.998
                                                      0.037    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858566       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858393       -11728.956    -0.333
   4   2p1/2 -1/2   1   5     -40.74217695       -61883.187     0.332
   4   2p3/2  1/2  -2   6     -40.10858221        11728.796     0.333
   4   2p1/2  1/2   1   2     -40.74217864        61883.342    -0.332
   4   2p3/2  3/2  -2   2     -40.10858049        35186.631     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309289       -29943.398    -1.000
   4   3s1/2  1/2  -1   3      -4.49307739        29943.383     1.000
                                                     -0.016     0.000

   4   3p3/2 -3/2  -2  14      -2.38590345        -4285.359    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589842        -1428.690    -0.333
   4   3p1/2 -1/2   1   5      -2.46262262        -7563.684     0.333
   4   3p3/2  1/2  -2   3      -2.38589339         1428.216     0.333
   4   3p1/2  1/2   1   3      -2.46262767         7564.161    -0.333
   4   3p3/2  3/2  -2   3      -2.38588837         4285.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.022
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277750      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277752       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293982        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293983         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118875     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118874      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322474      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322477       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592426       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592426        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891708       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592427         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891707        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592428        25846.067     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626810       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626804        21246.356     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65300075        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300072         -990.724    -0.333
   6   3p1/2 -1/2   1   5      -1.70121600        -5197.008     0.333
   6   3p3/2  1/2  -2   2      -1.65300070          990.722     0.333
   6   3p1/2  1/2   1   2      -1.70121602         5197.010    -0.333
   6   3p3/2  3/2  -2   2      -1.65300067         2972.170     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    -392.04853816     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853815      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430102      -180158.020    -0.998
   7   2s1/2  1/2  -1   2     -43.00430206       180158.014     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.60831333       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831360       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.12860416       -53013.331     0.332
   7   2p3/2  1/2  -2   2     -35.60831387        10092.017     0.333
   7   2p1/2  1/2   1   2     -36.12860389        53013.305    -0.332
   7   2p3/2  3/2  -2   1     -35.60831415        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830035       -25406.498    -1.000
   7   3s1/2  1/2  -1   2      -3.94830304        25406.499     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982409        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982497        -1201.199    -0.333
   7   3p1/2 -1/2   1   5      -2.09134811        -6329.813     0.333
   7   3p3/2  1/2  -2   2      -2.02982584         1201.286     0.333
   7   3p1/2  1/2   1   2      -2.09134723         6329.726    -0.333
   7   3p3/2  3/2  -2   2      -2.02982672         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523426     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523432      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991480      -209110.041    -0.998
   8   2s1/2  1/2  -1   2     -48.05992516       209109.983     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11459226       -35186.757    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459497       -11728.791    -0.333
   8   2p1/2 -1/2   1   5     -40.74819497       -61883.605     0.332
   8   2p3/2  1/2  -2   2     -40.11459767        11729.043     0.333
   8   2p1/2  1/2   1   2     -40.74819232        61883.363    -0.332
   8   2p3/2  3/2  -2   2     -40.11460038        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833766       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836196        29949.351     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085070        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085856        -1428.607    -0.333
   8   3p1/2 -1/2   1   5      -2.46762991        -7566.959     0.333
   8   3p3/2  1/2  -2   3      -2.39086643         1429.349     0.333
   8   3p1/2  1/2   1   3      -2.46762200         7566.212    -0.333
   8   3p3/2  3/2  -2   3      -2.39087431         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.034
  *********************************************************


          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       -0.0317757900
                  INT       -0.0317757900     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001344
                  INT       -0.0000001344     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000032
                  INT        0.0000000032     RAT   1.0000000024
 IT   2  charge   DNS       -0.0358683850
                  INT       -0.0358683850     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000487
                  INT        0.0000000487     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001164
                  INT       -0.0000001164     RAT   1.0000000001
 IT   3  charge   DNS       -0.0139137011
                  INT       -0.0139137011     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000040218
                  INT       -0.0000040218     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001099
                  INT        0.0000001099     RAT   0.9999999998
 IT   4  charge   DNS        0.0064049765
                  INT        0.0064049765     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000072245
                  INT       -0.0000072245     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000433
                  INT        0.0000000433     RAT   1.0000000013
 IT   5  charge   DNS       -0.0322304799
                  INT       -0.0322304799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000972
                  INT       -0.0000000972     RAT   0.9999999997
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   0.9999999832
 IT   6  charge   DNS       -0.0443876125
                  INT       -0.0443876125     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008637
                  INT       -0.0000008637     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000513
                  INT        0.0000000513     RAT   1.0000000000
 IT   7  charge   DNS       -0.0304583506
                  INT       -0.0304583506     RAT   1.0000000000
 IT   7  spin     DNS        0.0000014415
                  INT        0.0000014415     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001028
                  INT       -0.0000001028     RAT   1.0000000000
 IT   8  charge   DNS       -0.0100206402
                  INT       -0.0100206402     RAT   1.0000000000
 IT   8  spin     DNS        0.0000094250
                  INT        0.0000094250     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002653
                  INT       -0.0000002653     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999209
 <SCF>:     TOTDOSEF    33.2293394910  TOTDOSEFX   33.2293394910

 <CHRDNS>:  TOTNOS       8.9999999209  DQ          -0.0000000791
 <CHRDNS>:  TOTDOS      33.2293394910  TOTDOSX     33.2293394910


 *******************************************************************************

 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    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887254 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0006  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807234 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0004  -0.0002  -0.00007  0.00000     0.00 cor    0.02
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0004  -0.0002  -0.00007  0.00000    -0.01 v+c    0.01
 E_band         3.49027943 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0004  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0004  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0006   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0006   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226738 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0003   0.00013 -0.00000     0.02 v+c   -0.02
 E_band         3.47091186 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050029 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992228161040     
 <SCF>:   QEL    21.905342160913271     
 <SCF>:   QEL    22.998846591834148     
 <SCF>:   QEL    24.079077410527258     
 <SCF>:   QEL    13.000618878917541     
 <SCF>:   QEL    21.923123053767242     
 <SCF>:   QEL    23.015333634014027     
 <SCF>:   QEL    24.095974098275391     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688   0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597   0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.6998D-07     B =  5.6781D-08
     rms-error for type  2:  V =  7.1415D-07     B =  1.2968D-07
     rms-error for type  3:  V =  1.9169D-07     B =  6.9190D-07
     rms-error for type  4:  V =  2.8644D-07     B =  9.3465D-07
     rms-error for type  5:  V =  1.7219D-07     B =  1.4049D-07
     rms-error for type  6:  V =  1.6602D-07     B =  3.6105D-07
     rms-error for type  7:  V =  1.9238D-07     B =  1.0273D-07
     rms-error for type  8:  V =  1.4977D-07     B =  1.6621D-06
     iter. 117     average:  V =  7.1415D-07     B =  1.6621D-06

     execution time for last iteration        11.087 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.714E-06 0.166E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698237
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038946     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215234     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302095      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302091       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482973       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563626        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563623         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796783         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563622         3544.822     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    -355.63128911     -1761355.007    -0.992
   2   1s1/2  1/2  -1   1    -355.63128911      1761355.007     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244906      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244884       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524008       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524002        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823737       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27523996         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823742        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27523991        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812959       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812896        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561236        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561215         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375927        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561195          989.600     0.333
   2   3p1/2  1/2   1   2      -1.69375948         5191.330    -0.333
   2   3p3/2  3/2  -2   2      -1.64561175         2968.833     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    -392.03894637     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894636      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444514      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99444328       180157.969     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849010       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848961       -10092.047    -0.333
   3   2p1/2 -1/2   1   5     -36.11878070       -53013.401     0.332
   3   2p3/2  1/2  -2   7     -35.59848913        10091.999     0.333
   3   2p1/2  1/2   1   2     -36.11878118        53013.446    -0.332
   3   2p3/2  3/2  -2   2     -35.59848864        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020545       -25395.421    -1.000
   3   3s1/2  1/2  -1   3      -3.94020063        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225493        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225336        -1200.423    -0.333
   3   3p1/2 -1/2   1   5      -2.08371896        -6325.116     0.333
   3   3p3/2  1/2  -2   2      -2.02225179         1200.268     0.333
   3   3p1/2  1/2   1   2      -2.08372054         6325.272    -0.333
   3   3p3/2  3/2  -2   2      -2.02225022         3601.037     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    -430.20889105     -2312160.330    -0.990
   4   1s1/2  1/2  -1   1    -430.20889101      2312160.331     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393415      -209109.482    -0.998
   4   2s1/2  1/2  -1   2     -48.05392788       209109.517     0.998
                                                      0.035    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858550       -35186.624    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858386       -11728.952    -0.333
   4   2p1/2 -1/2   1   5     -40.74217697       -61883.191     0.332
   4   2p3/2  1/2  -2   6     -40.10858223        11728.800     0.333
   4   2p1/2  1/2   1   2     -40.74217857        61883.338    -0.332
   4   2p3/2  3/2  -2   2     -40.10858059        35186.630     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309251       -29943.398    -1.000
   4   3s1/2  1/2  -1   3      -4.49307777        29943.383     1.000
                                                     -0.015     0.000

   4   3p3/2 -3/2  -2  14      -2.38590308        -4285.359    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589830        -1428.678    -0.333
   4   3p1/2 -1/2   1   5      -2.46262275        -7563.696     0.333
   4   3p3/2  1/2  -2   3      -2.38589352         1428.227     0.333
   4   3p1/2  1/2   1   3      -2.46262755         7564.150    -0.333
   4   3p3/2  3/2  -2   3      -2.38588874         4285.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.021
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277749      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277750       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293982        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293983         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118873     -1761354.297    -0.992
   6   1s1/2  1/2  -1   1    -355.64118871      1761354.297     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322473      -154129.079    -0.999
   6   2s1/2  1/2  -1   1     -38.15322475       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592425       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592425        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891706       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592426         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891706        45067.386    -0.332
   6   2p3/2  3/2  -2   1     -31.28592426        25846.067     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626812       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626803        21246.356     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65300077        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300073         -990.725    -0.333
   6   3p1/2 -1/2   1   5      -1.70121599        -5197.007     0.333
   6   3p3/2  1/2  -2   7      -1.65300069          990.721     0.333
   6   3p1/2  1/2   1   2      -1.70121603         5197.011    -0.333
   6   3p3/2  3/2  -2   2      -1.65300066         2972.170     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    -392.04853813     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853813      2023733.506     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430103      -180158.019    -0.998
   7   2s1/2  1/2  -1   2     -43.00430202       180158.014     0.998
                                                     -0.006     0.000

   7   2p3/2 -3/2  -2   9     -35.60831334       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831359       -10091.991    -0.333
   7   2p1/2 -1/2   1   5     -36.12860414       -53013.330     0.332
   7   2p3/2  1/2  -2   2     -35.60831385        10092.017     0.333
   7   2p1/2  1/2   1   2     -36.12860388        53013.306    -0.332
   7   2p3/2  3/2  -2   1     -35.60831411        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830041       -25406.498    -1.000
   7   3s1/2  1/2  -1   2      -3.94830297        25406.499     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982416        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982499        -1201.202    -0.333
   7   3p1/2 -1/2   1   5      -2.09134809        -6329.811     0.333
   7   3p3/2  1/2  -2   2      -2.02982582         1201.284     0.333
   7   3p1/2  1/2   1   2      -2.09134725         6329.729    -0.333
   7   3p3/2  3/2  -2   2      -2.02982665         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523421     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523426      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991496      -209110.040    -0.998
   8   2s1/2  1/2  -1   2     -48.05992494       209109.984     0.998
                                                     -0.056     0.000

   8   2p3/2 -3/2  -2   9     -40.11459237       -35186.757    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459498       -11728.796    -0.333
   8   2p1/2 -1/2   1   5     -40.74819488       -61883.600     0.332
   8   2p3/2  1/2  -2   2     -40.11459759        11729.039     0.333
   8   2p1/2  1/2   1   2     -40.74819234        61883.367    -0.332
   8   2p3/2  3/2  -2   2     -40.11460020        35186.747     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833810       -29949.326    -1.000
   8   3s1/2  1/2  -1   3      -4.49836151        29949.351     1.000
                                                      0.024    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085113        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085871        -1428.620    -0.333
   8   3p1/2 -1/2   1   5      -2.46762977        -7566.946     0.333
   8   3p3/2  1/2  -2   3      -2.39086629         1429.335     0.333
   8   3p1/2  1/2   1   3      -2.46762215         7566.225    -0.333
   8   3p3/2  3/2  -2   3      -2.39087387         4286.936     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.033
                                      (S)            -0.033
  *********************************************************


          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       -0.0317757903
                  INT       -0.0317757903     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001304
                  INT       -0.0000001304     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000031
                  INT        0.0000000031     RAT   0.9999999942
 IT   2  charge   DNS       -0.0358683826
                  INT       -0.0358683826     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000336
                  INT        0.0000000336     RAT   1.0000000001
 IT   2  orbital  DNS       -0.0000001121
                  INT       -0.0000001121     RAT   0.9999999999
 IT   3  charge   DNS       -0.0139136998
                  INT       -0.0139136998     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000038724
                  INT       -0.0000038724     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001051
                  INT        0.0000001051     RAT   1.0000000002
 IT   4  charge   DNS        0.0064049759
                  INT        0.0064049759     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000069165
                  INT       -0.0000069165     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000415
                  INT        0.0000000415     RAT   0.9999999997
 IT   5  charge   DNS       -0.0322304801
                  INT       -0.0322304801     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000946
                  INT       -0.0000000946     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   0.9999999810
 IT   6  charge   DNS       -0.0443876117
                  INT       -0.0443876117     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008409
                  INT       -0.0000008409     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000489
                  INT        0.0000000489     RAT   1.0000000001
 IT   7  charge   DNS       -0.0304583504
                  INT       -0.0304583504     RAT   1.0000000000
 IT   7  spin     DNS        0.0000013629
                  INT        0.0000013629     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000986
                  INT       -0.0000000986     RAT   0.9999999998
 IT   8  charge   DNS       -0.0100206409
                  INT       -0.0100206409     RAT   1.0000000000
 IT   8  spin     DNS        0.0000090511
                  INT        0.0000090511     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002553
                  INT       -0.0000002553     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000276
 <SCF>:     TOTDOSEF    33.2293385252  TOTDOSEFX   33.2293385252

 <CHRDNS>:  TOTNOS       9.0000000276  DQ           0.0000000276
 <CHRDNS>:  TOTDOS      33.2293385252  TOTDOSX     33.2293385252


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434387 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0007  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887254 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0006  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807233 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0004  -0.0002  -0.00007  0.00000     0.00 cor    0.02
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0004  -0.0002  -0.00007  0.00000    -0.01 v+c    0.01
 E_band         3.49027942 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0004  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0004  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0006   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0006   0.0000  -0.00002 -0.00000     0.00 v+c   -0.00
 E_band         2.82226738 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.47091186 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050028 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992230953312     
 <SCF>:   QEL    21.905342162985072     
 <SCF>:   QEL    22.998846591279907     
 <SCF>:   QEL    24.079077407864354     
 <SCF>:   QEL    13.000618876660960     
 <SCF>:   QEL    21.923123052289569     
 <SCF>:   QEL    23.015333635539765     
 <SCF>:   QEL    24.095974098224087     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908   0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  2.2524D-07     B =  6.0270D-08
     rms-error for type  2:  V =  7.4908D-07     B =  1.7976D-07
     rms-error for type  3:  V =  1.9018D-07     B =  6.8040D-07
     rms-error for type  4:  V =  3.4613D-07     B =  8.7538D-07
     rms-error for type  5:  V =  1.5829D-07     B =  1.4289D-07
     rms-error for type  6:  V =  1.6291D-07     B =  4.4833D-07
     rms-error for type  7:  V =  1.6818D-07     B =  9.6525D-08
     rms-error for type  8:  V =  1.6928D-07     B =  1.6138D-06
     iter. 118     average:  V =  7.4908D-07     B =  1.6138D-06

     execution time for last iteration        11.110 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.749E-06 0.161E-05 EF  0.69801 -0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631289     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598489     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208891     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108583     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402778     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285924     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048538     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114596     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302098      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302095       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482973       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563627        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.609    -0.333
   1   2p1/2 -1/2   1   6      -3.99796783        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.606     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563623         3544.822     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    -355.63128931     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128932      1761355.008     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14244916      -154129.517    -0.999
   2   2s1/2  1/2  -1   1     -38.14244895       154129.518     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524019       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524013        -8615.435    -0.333
   2   2p1/2 -1/2   1   5     -31.69823748       -45067.794     0.332
   2   2p3/2  1/2  -2   2     -31.27524008         8615.429     0.333
   2   2p1/2  1/2   1   2     -31.69823754        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524002        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812959       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812899        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561235        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561216         -989.621    -0.333
   2   3p1/2 -1/2   1   5      -1.69375929        -5191.309     0.333
   2   3p3/2  1/2  -2   2      -1.64561196          989.601     0.333
   2   3p1/2  1/2   1   2      -1.69375948         5191.329    -0.333
   2   3p3/2  3/2  -2   2      -1.64561177         2968.833     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    -392.03894652     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894651      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444514      -180157.960    -0.998
   3   2s1/2  1/2  -1   2     -42.99444341       180157.969     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849013       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848968       -10092.045    -0.333
   3   2p1/2 -1/2   1   5     -36.11878079       -53013.402     0.332
   3   2p3/2  1/2  -2   2     -35.59848922        10092.001     0.333
   3   2p1/2  1/2   1   2     -36.11878124        53013.445    -0.332
   3   2p3/2  3/2  -2   2     -35.59848877        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020529       -25395.421    -1.000
   3   3s1/2  1/2  -1   2      -3.94020079        25395.418     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02225477        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225331        -1200.418    -0.333
   3   3p1/2 -1/2   1   5      -2.08371902        -6325.121     0.333
   3   3p3/2  1/2  -2   2      -2.02225184         1200.274     0.333
   3   3p1/2  1/2   1   2      -2.08372049         6325.267    -0.333
   3   3p3/2  3/2  -2   2      -2.02225038         3601.037     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    -430.20889138     -2312160.331    -0.990
   4   1s1/2  1/2  -1   1    -430.20889134      2312160.332     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393407      -209109.484    -0.998
   4   2s1/2  1/2  -1   2     -48.05392826       209109.516     0.998
                                                      0.032    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858549       -35186.625    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858398       -11728.946    -0.333
   4   2p1/2 -1/2   1   5     -40.74217720       -61883.197     0.332
   4   2p3/2  1/2  -2   6     -40.10858246        11728.805     0.333
   4   2p1/2  1/2   1   2     -40.74217868        61883.333    -0.332
   4   2p3/2  3/2  -2   2     -40.10858094        35186.630     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49309197       -29943.398    -1.000
   4   3s1/2  1/2  -1   3      -4.49307832        29943.384     1.000
                                                     -0.014     0.000

   4   3p3/2 -3/2  -2  14      -2.38590255        -4285.359    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589813        -1428.661    -0.333
   4   3p1/2 -1/2   1   5      -2.46262293        -7563.713     0.333
   4   3p3/2  1/2  -2   3      -2.38589370         1428.244     0.333
   4   3p1/2  1/2   1   3      -2.46262738         7564.133    -0.333
   4   3p3/2  3/2  -2   3      -2.38588928         4285.356     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000002

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277751      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277752       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206153       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206154        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293982        -3546.099    -1.000
   5   2p3/2 -1/2  -2   3      -3.97293982        -1182.032    -0.333
   5   2p1/2 -1/2   1   6      -4.00528393        -6008.914     0.333
   5   2p3/2  1/2  -2   2      -3.97293982         1182.033     0.333
   5   2p1/2  1/2   1   2      -4.00528392         6008.913    -0.333
   5   2p3/2  3/2  -2   1      -3.97293983         3546.099     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    -355.64118892     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118890      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322482      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322483       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592434       -25846.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.28592434        -8615.355    -0.333
   6   2p1/2 -1/2   1   6     -31.70891715       -45067.387     0.332
   6   2p3/2  1/2  -2   2     -31.28592435         8615.356     0.333
   6   2p1/2  1/2   1   2     -31.70891715        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592435        25846.067     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38626813       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626802        21246.356     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65300078        -2972.170    -1.000
   6   3p3/2 -1/2  -2   3      -1.65300074         -990.725    -0.333
   6   3p1/2 -1/2   1   5      -1.70121599        -5197.007     0.333
   6   3p3/2  1/2  -2   7      -1.65300070          990.721     0.333
   6   3p1/2  1/2   1   2      -1.70121604         5197.011    -0.333
   6   3p3/2  3/2  -2   2      -1.65300066         2972.170     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    -392.04853830     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853830      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430113      -180158.019    -0.998
   7   2s1/2  1/2  -1   2     -43.00430206       180158.014     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.60831344       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831368       -10091.992    -0.333
   7   2p1/2 -1/2   1   5     -36.12860421       -53013.329     0.332
   7   2p3/2  1/2  -2   2     -35.60831393        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.12860397        53013.307    -0.332
   7   2p3/2  3/2  -2   1     -35.60831417        30276.011     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830049       -25406.498    -1.000
   7   3s1/2  1/2  -1   2      -3.94830290        25406.499     1.000
                                                      0.002    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982423        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982501        -1201.204    -0.333
   7   3p1/2 -1/2   1   5      -2.09134806        -6329.809     0.333
   7   3p3/2  1/2  -2   2      -2.02982580         1201.281     0.333
   7   3p1/2  1/2   1   2      -2.09134728         6329.731    -0.333
   7   3p3/2  3/2  -2   2      -2.02982658         3603.728     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21523457     -2312161.433    -0.990
   8   1s1/2  1/2  -1   1    -430.21523462      2312161.432     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05991545      -209110.038    -0.998
   8   2s1/2  1/2  -1   2     -48.05992475       209109.986     0.998
                                                     -0.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11459281       -35186.757    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459524       -11728.804    -0.333
   8   2p1/2 -1/2   1   5     -40.74819497       -61883.593     0.332
   8   2p3/2  1/2  -2   2     -40.11459767        11729.031     0.333
   8   2p1/2  1/2   1   2     -40.74819260        61883.375    -0.332
   8   2p3/2  3/2  -2   2     -40.11460010        35186.748     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49833890       -29949.327    -1.000
   8   3s1/2  1/2  -1   3      -4.49836072        29949.350     1.000
                                                      0.023    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085191        -4286.930    -1.000
   8   3p3/2 -1/2  -2   3      -2.39085897        -1428.645    -0.333
   8   3p1/2 -1/2   1   5      -2.46762951        -7566.921     0.333
   8   3p3/2  1/2  -2   3      -2.39086604         1429.311     0.333
   8   3p1/2  1/2   1   3      -2.46762241         7566.250    -0.333
   8   3p3/2  3/2  -2   3      -2.39087310         4286.935     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       -0.0317757902
                  INT       -0.0317757902     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001223
                  INT       -0.0000001223     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000029
                  INT        0.0000000029     RAT   1.0000000051
 IT   2  charge   DNS       -0.0358683846
                  INT       -0.0358683846     RAT   1.0000000000
 IT   2  spin     DNS        0.0000000259
                  INT        0.0000000259     RAT   1.0000000002
 IT   2  orbital  DNS       -0.0000001045
                  INT       -0.0000001045     RAT   1.0000000000
 IT   3  charge   DNS       -0.0139137004
                  INT       -0.0139137004     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000036118
                  INT       -0.0000036118     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000977
                  INT        0.0000000977     RAT   1.0000000001
 IT   4  charge   DNS        0.0064049760
                  INT        0.0064049760     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000064308
                  INT       -0.0000064308     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000386
                  INT        0.0000000386     RAT   0.9999999997
 IT   5  charge   DNS       -0.0322304800
                  INT       -0.0322304800     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000886
                  INT       -0.0000000886     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000010
                  INT       -0.0000000010     RAT   1.0000000610
 IT   6  charge   DNS       -0.0443876125
                  INT       -0.0443876125     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007905
                  INT       -0.0000007905     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000454
                  INT        0.0000000454     RAT   0.9999999999
 IT   7  charge   DNS       -0.0304583505
                  INT       -0.0304583505     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012673
                  INT        0.0000012673     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000923
                  INT       -0.0000000923     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206408
                  INT       -0.0100206408     RAT   1.0000000000
 IT   8  spin     DNS        0.0000084219
                  INT        0.0000084219     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002380
                  INT       -0.0000002380     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999702
 <SCF>:     TOTDOSEF    33.2293391123  TOTDOSEFX   33.2293391123

 <CHRDNS>:  TOTNOS       8.9999999702  DQ          -0.0000000298
 <CHRDNS>:  TOTDOS      33.2293391123  TOTDOSX     33.2293391123


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000003 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69801066


  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    0.1756   1.0498   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434388 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0007  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887253 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0006  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.84807234 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0003  -0.0002  -0.00006  0.00000     0.00 cor    0.02
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0003  -0.0002  -0.00006  0.00000    -0.01 v+c    0.01
 E_band         3.49027943 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501921 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   13.7567   2.5937    0.0004  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0004  -0.0000  -0.00002  0.00000    -0.00 v+c   -0.00
 E_band         2.17647044 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0006   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82226738 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0003   0.00011 -0.00000     0.02 v+c   -0.01
 E_band         3.47091187 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050029 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992238732268     
 <SCF>:   QEL    21.905342147090746     
 <SCF>:   QEL    22.998846594601307     
 <SCF>:   QEL    24.079077402018424     
 <SCF>:   QEL    13.000618874204312     
 <SCF>:   QEL    21.923123050858525     
 <SCF>:   QEL    23.015333642450560     
 <SCF>:   QEL    24.095974098870720     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801  -0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466  -0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062   0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  1.1179D-07     B =  6.5240D-08
     rms-error for type  2:  V =  4.4287D-07     B =  2.1446D-07
     rms-error for type  3:  V =  2.4594D-07     B =  6.4551D-07
     rms-error for type  4:  V =  3.6198D-07     B =  8.1969D-07
     rms-error for type  5:  V =  1.0101D-07     B =  1.4713D-07
     rms-error for type  6:  V =  7.6778D-08     B =  4.6225D-07
     rms-error for type  7:  V =  8.2280D-08     B =  1.2378D-07
     rms-error for type  8:  V =  1.0631D-07     B =  1.4866D-06
     iter. 119     average:  V =  4.4287D-07     B =  1.4866D-06

     execution time for last iteration        11.120 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.443E-06 0.149E-05 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of 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    -109.393021     2     2    core     -
          Al     1  13   2  s  1/2      -6.754830     2     4    core     -
          Al     1  13   2  p  1/2      -3.997968
          Al     1  13   2  p  3/2      -3.965636     6    10    core     -

          Ti     2  22   1  s  1/2    -355.631290     2     2    core     -
          Ti     2  22   2  s  1/2     -38.142449     2     4    core     -
          Ti     2  22   2  p  1/2     -31.698238
          Ti     2  22   2  p  3/2     -31.275240     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378129     2    12    core     -
          Ti     2  22   3  p  1/2      -1.693759
          Ti     2  22   3  p  3/2      -1.645612     6    18    core     -

          V      3  23   1  s  1/2    -392.038947     2     2    core     -
          V      3  23   2  s  1/2     -42.994444     2     4    core     -
          V      3  23   2  p  1/2     -36.118781
          V      3  23   2  p  3/2     -35.598490     6    10    core     -
          V      3  23   3  s  1/2      -3.940203     2    12    core     -
          V      3  23   3  p  1/2      -2.083720
          V      3  23   3  p  3/2      -2.022253     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053931     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742178
          Cr     4  24   2  p  3/2     -40.108584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493085     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462625
          Cr     4  24   3  p  3/2      -2.385896     6    18    core     -

          Al     5  13   1  s  1/2    -109.402777     2     2    core     -
          Al     5  13   2  s  1/2      -6.762062     2     4    core     -
          Al     5  13   2  p  1/2      -4.005284
          Al     5  13   2  p  3/2      -3.972940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641189     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153225     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708917
          Ti     6  22   2  p  3/2     -31.285925     6    10    core     -
          Ti     6  22   3  s  1/2      -3.386268     2    12    core     -
          Ti     6  22   3  p  1/2      -1.701216
          Ti     6  22   3  p  3/2      -1.653001     6    18    core     -

          V      7  23   1  s  1/2    -392.048539     2     2    core     -
          V      7  23   2  s  1/2     -43.004302     2     4    core     -
          V      7  23   2  p  1/2     -36.128604
          V      7  23   2  p  3/2     -35.608314     6    10    core     -
          V      7  23   3  s  1/2      -3.948302     2    12    core     -
          V      7  23   3  p  1/2      -2.091348
          V      7  23   3  p  3/2      -2.029825     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059920     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748194
          Cr     8  24   2  p  3/2     -40.114597     6    10    core     -
          Cr     8  24   3  s  1/2      -4.498350     2    12    core     -
          Cr     8  24   3  p  1/2      -2.467626
          Cr     8  24   3  p  3/2      -2.390863     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39302093      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302091       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482972       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482969        23341.049     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563626        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796782        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796783         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563623         3544.822     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    -355.63128980     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128980      1761355.008     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14244931      -154129.518    -0.999
   2   2s1/2  1/2  -1   1     -38.14244913       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524037       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524033        -8615.434    -0.333
   2   2p1/2 -1/2   1   6     -31.69823769       -45067.795     0.332
   2   2p3/2  1/2  -2   2     -31.27524028         8615.430     0.333
   2   2p1/2  1/2   1   2     -31.69823773        45067.800    -0.332
   2   2p3/2  3/2  -2   1     -31.27524023        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812955       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812904        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561232        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561215         -989.620    -0.333
   2   3p1/2 -1/2   1   5      -1.69375931        -5191.310     0.333
   2   3p3/2  1/2  -2   2      -1.64561198          989.602     0.333
   2   3p1/2  1/2   1   2      -1.69375948         5191.328    -0.333
   2   3p3/2  3/2  -2   2      -1.64561182         2968.833     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    -392.03894703     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894702      2023733.408     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444500      -180157.962    -0.998
   3   2s1/2  1/2  -1   2     -42.99444387       180157.968     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.59849009       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848980       -10092.037    -0.333
   3   2p1/2 -1/2   1   5     -36.11878107       -53013.410     0.332
   3   2p3/2  1/2  -2   2     -35.59848950        10092.008     0.333
   3   2p1/2  1/2   1   2     -36.11878136        53013.438    -0.332
   3   2p3/2  3/2  -2   1     -35.59848920        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020451       -25395.420    -1.000
   3   3s1/2  1/2  -1   2      -3.94020159        25395.418     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02225401        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225306        -1200.393    -0.333
   3   3p1/2 -1/2   1   5      -2.08371928        -6325.147     0.333
   3   3p3/2  1/2  -2   2      -2.02225210         1200.299     0.333
   3   3p1/2  1/2   1   2      -2.08372024         6325.241    -0.333
   3   3p3/2  3/2  -2   2      -2.02225115         3601.038     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    -430.20889227     -2312160.332    -0.990
   4   1s1/2  1/2  -1   1    -430.20889225      2312160.332     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393305      -209109.492    -0.998
   4   2s1/2  1/2  -1   2     -48.05392985       209109.510     0.998
                                                      0.018    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858482       -35186.626    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858398       -11728.915    -0.333
   4   2p1/2 -1/2   1   5     -40.74217789       -61883.228     0.332
   4   2p3/2  1/2  -2   7     -40.10858315        11728.837     0.333
   4   2p1/2  1/2   1   2     -40.74217870        61883.303    -0.332
   4   2p3/2  3/2  -2   2     -40.10858231        35186.629     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49308893       -29943.395    -1.000
   4   3s1/2  1/2  -1   3      -4.49308138        29943.387     1.000
                                                     -0.007     0.000

   4   3p3/2 -3/2  -2  14      -2.38589960        -4285.358    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589715        -1428.568    -0.333
   4   3p1/2 -1/2   1   5      -2.46262393        -7563.807     0.333
   4   3p3/2  1/2  -2   2      -2.38589470         1428.337     0.333
   4   3p1/2  1/2   1   2      -2.46262640         7564.039    -0.333
   4   3p3/2  3/2  -2   2      -2.38589225         4285.357     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40277744      -345274.061    -0.997
   5   1s1/2  1/2  -1   1    -109.40277745       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206152       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206152        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293981        -3546.099    -1.000
   5   2p3/2 -1/2  -2   1      -3.97293981        -1182.033    -0.333
   5   2p1/2 -1/2   1   4      -4.00528391        -6008.914     0.333
   5   2p3/2  1/2  -2   1      -3.97293981         1182.033     0.333
   5   2p1/2  1/2   1   1      -4.00528391         6008.914    -0.333
   5   2p3/2  3/2  -2   1      -3.97293981         3546.099     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:  0.00000018

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64118933     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118932      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322495      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322495       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592450       -25846.067    -0.998
   6   2p3/2 -1/2  -2   1     -31.28592450        -8615.356    -0.333
   6   2p1/2 -1/2   1   4     -31.70891731       -45067.387     0.332
   6   2p3/2  1/2  -2   1     -31.28592450         8615.356     0.333
   6   2p1/2  1/2   1   1     -31.70891731        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592450        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626814       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626803        21246.356     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65300078        -2972.170    -1.000
   6   3p3/2 -1/2  -2   2      -1.65300074         -990.723    -0.333
   6   3p1/2 -1/2   1   4      -1.70121600        -5197.009     0.333
   6   3p3/2  1/2  -2   2      -1.65300070          990.723     0.333
   6   3p1/2  1/2   1   2      -1.70121604         5197.009    -0.333
   6   3p3/2  3/2  -2   2      -1.65300066         2972.170     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:  0.00000038

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853876     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853876      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430146      -180158.019    -0.998
   7   2s1/2  1/2  -1   2     -43.00430200       180158.016     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60831376       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831390       -10091.997    -0.333
   7   2p1/2 -1/2   1   5     -36.12860433       -53013.325     0.332
   7   2p3/2  1/2  -2   2     -35.60831405        10092.011     0.333
   7   2p1/2  1/2   1   2     -36.12860420        53013.312    -0.332
   7   2p3/2  3/2  -2   1     -35.60831419        30276.012     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830100       -25406.498    -1.000
   7   3s1/2  1/2  -1   2      -3.94830240        25406.499     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982473        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982518        -1201.220    -0.333
   7   3p1/2 -1/2   1   5      -2.09134790        -6329.792     0.333
   7   3p3/2  1/2  -2   2      -2.02982564         1201.265     0.333
   7   3p1/2  1/2   1   2      -2.09134745         6329.747    -0.333
   7   3p3/2  3/2  -2   2      -2.02982609         3603.728     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    -430.21523544     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523548      2312161.433     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05991740      -209110.030    -0.998
   8   2s1/2  1/2  -1   2     -48.05992333       209109.997     0.998
                                                     -0.033     0.000

   8   2p3/2 -3/2  -2   9     -40.11459447       -35186.755    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459601       -11728.845    -0.333
   8   2p1/2 -1/2   1   5     -40.74819488       -61883.554     0.332
   8   2p3/2  1/2  -2   6     -40.11459756        11728.990     0.333
   8   2p1/2  1/2   1   2     -40.74819336        61883.415    -0.332
   8   2p3/2  3/2  -2   2     -40.11459911        35186.750     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49834289       -29949.331    -1.000
   8   3s1/2  1/2  -1   3      -4.49835675        29949.346     1.000
                                                      0.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085579        -4286.931    -1.000
   8   3p3/2 -1/2  -2   3      -2.39086027        -1428.766    -0.333
   8   3p1/2 -1/2   1   5      -2.46762823        -7566.799     0.333
   8   3p3/2  1/2  -2   3      -2.39086476         1429.189     0.333
   8   3p1/2  1/2   1   3      -2.46762372         7566.373    -0.333
   8   3p3/2  3/2  -2   3      -2.39086925         4286.935     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       -0.0317757899
                  INT       -0.0317757899     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000836
                  INT       -0.0000000836     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000019
                  INT        0.0000000019     RAT   0.9999999938
 IT   2  charge   DNS       -0.0358683873
                  INT       -0.0358683873     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000303
                  INT       -0.0000000303     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000668
                  INT       -0.0000000668     RAT   0.9999999998
 IT   3  charge   DNS       -0.0139137017
                  INT       -0.0139137017     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000022835
                  INT       -0.0000022835     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000584
                  INT        0.0000000584     RAT   0.9999999999
 IT   4  charge   DNS        0.0064049766
                  INT        0.0064049766     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000038490
                  INT       -0.0000038490     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000236
                  INT        0.0000000236     RAT   0.9999999977
 IT   5  charge   DNS       -0.0322304798
                  INT       -0.0322304798     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000607
                  INT       -0.0000000607     RAT   0.9999999997
 IT   5  orbital  DNS       -0.0000000009
                  INT       -0.0000000009     RAT   1.0000001138
 IT   6  charge   DNS       -0.0443876133
                  INT       -0.0443876133     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005333
                  INT       -0.0000005333     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000247
                  INT        0.0000000247     RAT   1.0000000003
 IT   7  charge   DNS       -0.0304583507
                  INT       -0.0304583507     RAT   1.0000000000
 IT   7  spin     DNS        0.0000006720
                  INT        0.0000006720     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000572
                  INT       -0.0000000572     RAT   1.0000000001
 IT   8  charge   DNS       -0.0100206404
                  INT       -0.0100206404     RAT   1.0000000000
 IT   8  spin     DNS        0.0000051758
                  INT        0.0000051758     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001499
                  INT       -0.0000001499     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998492
 <SCF>:     TOTDOSEF    33.2293401215  TOTDOSEFX   33.2293401215

 <CHRDNS>:  TOTNOS       8.9999998492  DQ          -0.0000001508
 <CHRDNS>:  TOTDOS      33.2293401215  TOTDOSX     33.2293401215


 *******************************************************************************

 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    0.69801067


  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    0.1756   1.0498    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7311   1.5380    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.7169   0.3341    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3844   0.0601    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.0081   2.9820    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28434389 [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    0.2140   0.5617   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7861   0.6779   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.9156   2.5988   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4069   0.0669    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  19.3226   3.9053   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19887255 [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    0.2095   0.6039   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.6327   0.7423   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6745   3.5891   -0.0003  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3911   0.0637    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.9078   4.9988   -0.0003  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.84807236 [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    0.2104   0.6355   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5869   0.7805   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.1437   4.6023    0.0002  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3761   0.0608    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  22.3170   6.0791    0.0002  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.49027944 [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    0.2243   1.0450    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.6941   1.5403    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.9343   0.3539   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3769   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2296   3.0006   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27501922 [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    0.2362   0.5564    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5115   0.7053    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   13.7567   2.5937    0.0002  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4087   0.0678   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  16.9131   3.9231    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.17647046 [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    0.2353   0.5977    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.3913   0.7663    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.0725   3.5866    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3922   0.0647   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.0912   5.0153    0.0003   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.82226740 [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    0.2392   0.6275    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.3663   0.8006    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.9615   4.6061   -0.0000   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3767   0.0618   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.9437   6.0960   -0.0000   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47091188 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.2293   9.0000             0.0000           -0.00000
 E_band         4.89050032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.981992249106419     
 <SCF>:   QEL    21.905342144498590     
 <SCF>:   QEL    22.998846593881805     
 <SCF>:   QEL    24.079077392922063     
 <SCF>:   QEL    13.000618870346866     
 <SCF>:   QEL    21.923123055084396     
 <SCF>:   QEL    23.015333646361594     
 <SCF>:   QEL    24.095974090248461     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98199  -0.01801   0.00000    1  -0.00305   0.00214
       2   721  22  21.90534  -0.09466   0.00000    1  -0.00305   0.00214
       3   721  23  22.99885  -0.00115  -0.00000    1  -0.00305   0.00214
       4   721  24  24.07908   0.07908  -0.00000    1  -0.00305   0.00214
       5   721  13  13.00062   0.00062  -0.00000    2   0.00305  -0.00214
       6   721  22  21.92312  -0.07688  -0.00000    2   0.00305  -0.00214
       7   721  23  23.01533   0.01533  -0.00000    2   0.00305  -0.00214
       8   721  24  24.09597   0.09597  -0.00000    2   0.00305  -0.00214

     total energy       -3090.29885170

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750677
 *******************************************************************************

     rms-error for type  1:  V =  6.2207D-08     B =  1.5456D-07
     rms-error for type  2:  V =  3.0378D-07     B =  3.1430D-07
     rms-error for type  3:  V =  1.9691D-07     B =  3.8534D-07
     rms-error for type  4:  V =  4.2763D-07     B =  6.8475D-07
     rms-error for type  5:  V =  6.9372D-08     B =  2.0620D-07
     rms-error for type  6:  V =  7.7558D-08     B =  2.4146D-07
     rms-error for type  7:  V =  6.0117D-08     B =  1.8694D-07
     rms-error for type  8:  V =  1.4466D-07     B =  8.1341D-07
     iter. 120     average:  V =  4.2763D-07     B =  8.1341D-07

     execution time for last iteration        11.117 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.428E-06 0.813E-06 EF  0.69801  0.00000 D  33.229 M   0.0000  -0.0000
     ETOT      -3090.29885170    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       1409.179 sec
                         WALL      1409.747 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

